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PUBCHEM-ZINC03872724

 MMsINC code: MMs03081430
Type: Neutral
Formula: C10H16O2
SMILES:   OC1CCCC1C(CC=C)C=O
InChI:   InChI=1/C10H16O2/c1-2-4-8(7-11)9-5-3-6-10(9)12/h2,7-10,12H,1,3-6H2/t8-,9+,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.236 g/mol  logS: -1.01256  SlogP: 1.5386  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125352  Sterimol/B1: 3.04953  Sterimol/B2: 3.19893  Sterimol/B3: 3.40525
  Sterimol/B4: 4.69602  Sterimol/L: 11.8031 
 
 Surface and Volume Properties
  Accessible surface: 384.186  Positive charged surface: 271.104  Negative charged surface: 113.082  Volume: 182.875
  Hydrophobic surface: 262.724  Hydrophilic surface: 121.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.