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PUBCHEM-ZINC06396468

 MMsINC code: MMs03705990
Type: Neutral
Formula: C12H21NO2
SMILES:   OC1CCN2C(CCC2)C1C(=O)CCC
InChI:   InChI=1/C12H21NO2/c1-2-4-10(14)12-9-5-3-7-13(9)8-6-11(12)15/h9,11-12,15H,2-8H2,1H3/t9-,11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=32.0473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.305 g/mol  logS: -1.00106  SlogP: 1.2008  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.165786  Sterimol/B1: 3.03399  Sterimol/B2: 3.75345  Sterimol/B3: 3.85314
  Sterimol/B4: 5.62688  Sterimol/L: 12.0495 
 
 Surface and Volume Properties
  Accessible surface: 429.092  Positive charged surface: 355.174  Negative charged surface: 73.9184  Volume: 221.75
  Hydrophobic surface: 358.88  Hydrophilic surface: 70.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03705991
PUBCHEM-ZINC06396468