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PUBCHEM-ZINC01439023

 MMsINC code: MMs02805761
Type: Neutral
Formula: C6H10O2
SMILES:   OC(=O)CC1CCC1
InChI:   InChI=1/C6H10O2/c7-6(8)4-5-2-1-3-5/h5H,1-4H2,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.0218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.144 g/mol  logS: -1.23913  SlogP: 1.2612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145915  Sterimol/B1: 2.95807  Sterimol/B2: 2.96785  Sterimol/B3: 3.11807
  Sterimol/B4: 3.55157  Sterimol/L: 9.95431 
 
 Surface and Volume Properties
  Accessible surface: 295.412  Positive charged surface: 80.2391  Negative charged surface: 52.8943  Volume: 116.5
  Hydrophobic surface: 199.5  Hydrophilic surface: 95.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02805762
PUBCHEM-ZINC01439023