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ANALYTICONDISCOVERY-ZINC04236415

 MMsINC code: MMs00032245
Type: Neutral
Formula: C27H28ClN3O5
SMILES:   Clc1ccc(cc1)-c1cc2c(NC(=O)C3N(CCN(C3)C(=O)CC3(CCCC3)CC(O)=O)
C2=O)cc1
InChI:   InChI=1/C27H28ClN3O5/c28-19-6-3-17(4-7-19)18-5-8-21-20(13-18)26(36)31-12-11-30(16-22(31)25(35)29-21)23(32)14-27(15-24(33)34)9-1-2-10-27/h3-8,13,22H,1-2,9-12,14-16H2,(H,29,35)(H,33,34)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.99 g/mol  logS: -7.07233  SlogP: 4.0373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501759  Sterimol/B1: 3.85419  Sterimol/B2: 4.465  Sterimol/B3: 4.5687
  Sterimol/B4: 5.47841  Sterimol/L: 21.9424 
 
 Surface and Volume Properties
  Accessible surface: 761.176  Positive charged surface: 443.257  Negative charged surface: 305.188  Volume: 455.75
  Hydrophobic surface: 579.818  Hydrophilic surface: 181.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00032246
ANALYTICONDISCOVERY-ZINC04236415