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CHEMBRIDGE-ZINC04192493

 MMsINC code: MMs00765515
Type: Neutral
Formula: C20H26N2O4
SMILES:   OC(=O)C(NCCC=1CCCCC=1)CC(=O)Nc1ccc(cc1)C(=O)C
InChI:   InChI=1/C20H26N2O4/c1-14(23)16-7-9-17(10-8-16)22-19(24)13-18(20(25)26)21-12-11-15-5-3-2-4-6-15/h5,7-10,18,21H,2-4,6,11-13H2,1H3,(H,22,24)(H,25,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.438 g/mol  logS: -3.51129  SlogP: 3.1511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444259  Sterimol/B1: 3.06288  Sterimol/B2: 3.15332  Sterimol/B3: 3.85586
  Sterimol/B4: 9.49355  Sterimol/L: 18.3828 
 
 Surface and Volume Properties
  Accessible surface: 666.981  Positive charged surface: 446.295  Negative charged surface: 220.686  Volume: 355.375
  Hydrophobic surface: 484.306  Hydrophilic surface: 182.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.