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ENAMINE-ZINC06846231

 MMsINC code: MMs01703906
Type: Neutral
Formula: C20H19NO3
SMILES:   O1C(Cc2c(cccc2)C1=O)C(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C20H19NO3/c22-19(18-12-14-7-2-4-10-16(14)20(23)24-18)21-17-11-5-8-13-6-1-3-9-15(13)17/h1-4,6-7,9-10,17-18H,5,8,11-12H2,(H,21,22)/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.376 g/mol  logS: -4.79181  SlogP: 3.05734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363607  Sterimol/B1: 2.22446  Sterimol/B2: 2.72466  Sterimol/B3: 4.22718
  Sterimol/B4: 7.21665  Sterimol/L: 16.5235 
 
 Surface and Volume Properties
  Accessible surface: 560.855  Positive charged surface: 328.478  Negative charged surface: 232.377  Volume: 309.125
  Hydrophobic surface: 472.271  Hydrophilic surface: 88.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.