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CHEMBRIDGE-ZINC04257981

 MMsINC code: MMs00766716
Type: Neutral
Formula: C13H21NO
SMILES:   O=C(NCC12CC3CC(C1)CC(C2)C3)C
InChI:   InChI=1/C13H21NO/c1-9(15)14-8-13-5-10-2-11(6-13)4-12(3-10)7-13/h10-12H,2-8H2,1H3,(H,14,15)/t10-,11+,12-,13-

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Potential Energy
Epot(MMFF94)=31.5778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.317 g/mol  logS: -3.48819  SlogP: 2.3389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19909  Sterimol/B1: 3.44796  Sterimol/B2: 3.62442  Sterimol/B3: 3.62496
  Sterimol/B4: 4.39638  Sterimol/L: 12.3374 
 
 Surface and Volume Properties
  Accessible surface: 410.733  Positive charged surface: 316.487  Negative charged surface: 94.2463  Volume: 220.375
  Hydrophobic surface: 367.148  Hydrophilic surface: 43.585
 
 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.