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NCID-ZINC05608541

 MMsINC code: MMs02480337
Type: Neutral
Formula: C27H29N3O5
SMILES:   Oc1ccc(cc1)CC(NC(=O)C(NC(=O)C(N)Cc1ccccc1)Cc1ccccc1)C(O)=O
InChI:   InChI=1/C27H29N3O5/c28-22(15-18-7-3-1-4-8-18)25(32)29-23(16-19-9-5-2-6-10-19)26(33)30-24(27(34)35)17-20-11-13-21(31)14-12-20/h1-14,22-24,31H,15-17,28H2,(H,29,32)(H,30,33)(H,34,35)/t22-,23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.545 g/mol  logS: -4.74904  SlogP: 1.80151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125501  Sterimol/B1: 3.87457  Sterimol/B2: 3.95426  Sterimol/B3: 6.17173
  Sterimol/B4: 9.35683  Sterimol/L: 18.2027 
 
 Surface and Volume Properties
  Accessible surface: 769.612  Positive charged surface: 451.373  Negative charged surface: 318.24  Volume: 455.875
  Hydrophobic surface: 554.278  Hydrophilic surface: 215.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.