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PUBCHEM-ZINC04096053

 MMsINC code: MMs03089698
Type: Neutral
Formula: C6H10O2
SMILES:   OC1CC(=O)CCC1
InChI:   InChI=1/C6H10O2/c7-5-2-1-3-6(8)4-5/h5,7H,1-4H2/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.51403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.144 g/mol  logS: -0.03557  SlogP: 0.4904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229444  Sterimol/B1: 2.57447  Sterimol/B2: 2.86166  Sterimol/B3: 3.12146
  Sterimol/B4: 5.15045  Sterimol/L: 8.56925 
 
 Surface and Volume Properties
  Accessible surface: 280.961  Positive charged surface: 196.33  Negative charged surface: 84.6308  Volume: 114.375
  Hydrophobic surface: 187.518  Hydrophilic surface: 93.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.