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PUBCHEM-ZINC05848857

 MMsINC code: MMs03415495
Type: Neutral
Formula: C7H12O3
SMILES:   OC1CCC(O)CC1C=O
InChI:   InChI=1/C7H12O3/c8-4-5-3-6(9)1-2-7(5)10/h4-7,9-10H,1-3H2/t5-,6+,7-/m0/s1

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Potential Energy
Epot(MMFF94)=15.5804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.17 g/mol  logS: 0.27136  SlogP: -0.2928  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.271196  Sterimol/B1: 2.91232  Sterimol/B2: 3.29603  Sterimol/B3: 3.37684
  Sterimol/B4: 4.43322  Sterimol/L: 9.56662 
 
 Surface and Volume Properties
  Accessible surface: 316.624  Positive charged surface: 230.668  Negative charged surface: 85.9563  Volume: 139.5
  Hydrophobic surface: 174.378  Hydrophilic surface: 142.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.