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CHEMDIV-ZINC04670093

 MMsINC code: MMs00940903
Type: Neutral
Formula: C16H19NO2
SMILES:   OC(=O)c1ccc(cc1)CNCC1C2CC(C1)C=C2
InChI:   InChI=1/C16H19NO2/c18-16(19)13-4-1-11(2-5-13)9-17-10-15-8-12-3-6-14(15)7-12/h1-6,12,14-15,17H,7-10H2,(H,18,19)/t12-,14+,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.333 g/mol  logS: -2.51801  SlogP: 2.953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769982  Sterimol/B1: 2.4807  Sterimol/B2: 3.02656  Sterimol/B3: 4.58642
  Sterimol/B4: 4.78352  Sterimol/L: 16.397 
 
 Surface and Volume Properties
  Accessible surface: 507.643  Positive charged surface: 348.549  Negative charged surface: 159.094  Volume: 262.5
  Hydrophobic surface: 372.595  Hydrophilic surface: 135.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.