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CHEMBRIDGE-ZINC02085841

 MMsINC code: MMs00701989
Type: Neutral
Formula: C19H21NO3
SMILES:   OC(=O)CCC(=O)NCCC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H21NO3/c21-18(11-12-19(22)23)20-14-13-17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,20,21)(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.381 g/mol  logS: -3.19639  SlogP: 3.1896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917677  Sterimol/B1: 2.097  Sterimol/B2: 3.69922  Sterimol/B3: 4.23578
  Sterimol/B4: 8.80123  Sterimol/L: 17.6746 
 
 Surface and Volume Properties
  Accessible surface: 597.352  Positive charged surface: 367.278  Negative charged surface: 230.074  Volume: 313
  Hydrophobic surface: 449.718  Hydrophilic surface: 147.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00701990
CHEMBRIDGE-ZINC02085841