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PUBCHEM-ZINC01854769

 MMsINC code: MMs02827760
Type: Neutral
Formula: C13H21NO2
SMILES:   O(CC)C(=O)NC1C2CC3CC1CC(C2)C3
InChI:   InChI=1/C13H21NO2/c1-2-16-13(15)14-12-10-4-8-3-9(6-10)7-11(12)5-8/h8-12H,2-7H2,1H3,(H,14,15)/t8-,9+,10-,11+,12-

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Potential Energy
Epot(MMFF94)=12.9331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.316 g/mol  logS: -2.86818  SlogP: 2.5572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135288  Sterimol/B1: 3.2582  Sterimol/B2: 3.90558  Sterimol/B3: 3.96819
  Sterimol/B4: 4.50699  Sterimol/L: 13.7334 
 
 Surface and Volume Properties
  Accessible surface: 444.883  Positive charged surface: 350.758  Negative charged surface: 94.1253  Volume: 227.125
  Hydrophobic surface: 373.332  Hydrophilic surface: 71.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.