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PUBCHEM-ZINC05605853

 MMsINC code: MMs03322753
Type: Neutral
Formula: C10H16O2
SMILES:   O(C(=O)C1CCCC=CCC1)C
InChI:   InChI=1/C10H16O2/c1-12-10(11)9-7-5-3-2-4-6-8-9/h2-3,9H,4-8H2,1H3/b3-2+/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=72.6663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.236 g/mol  logS: -1.71935  SlogP: 2.2959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139188  Sterimol/B1: 2.95514  Sterimol/B2: 3.48405  Sterimol/B3: 3.96765
  Sterimol/B4: 4.92846  Sterimol/L: 11.1576 
 
 Surface and Volume Properties
  Accessible surface: 372.67  Positive charged surface: 286.269  Negative charged surface: 86.4006  Volume: 179.625
  Hydrophobic surface: 320.764  Hydrophilic surface: 51.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.