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ENAMINE-ZINC05557500

 MMsINC code: MMs01621390
Type: Neutral
Formula: C17H21NO2
SMILES:   O=C(C)c1ccc(NC(=O)CC2C3CC(C2)CC3)cc1
InChI:   InChI=1/C17H21NO2/c1-11(19)13-4-6-16(7-5-13)18-17(20)10-15-9-12-2-3-14(15)8-12/h4-7,12,14-15H,2-3,8-10H2,1H3,(H,18,20)/t12-,14+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.36 g/mol  logS: -4.99561  SlogP: 3.654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054198  Sterimol/B1: 3.17477  Sterimol/B2: 3.70197  Sterimol/B3: 4.01433
  Sterimol/B4: 4.14012  Sterimol/L: 16.7701 
 
 Surface and Volume Properties
  Accessible surface: 517.571  Positive charged surface: 349.16  Negative charged surface: 168.411  Volume: 276.5
  Hydrophobic surface: 442.19  Hydrophilic surface: 75.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.