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PUBCHEM-ZINC06021147

 MMsINC code: MMs03496387
Type: Neutral
Formula: C6H10O3
SMILES:   O1C(CCC1=O)C(O)C
InChI:   InChI=1/C6H10O3/c1-4(7)5-2-3-6(8)9-5/h4-5,7H,2-3H2,1H3/t4-,5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.5664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.143 g/mol  logS: -0.35591  SlogP: 0.0728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182982  Sterimol/B1: 2.95954  Sterimol/B2: 3.02748  Sterimol/B3: 3.31171
  Sterimol/B4: 3.91095  Sterimol/L: 9.47219 
 
 Surface and Volume Properties
  Accessible surface: 305.038  Positive charged surface: 206.627  Negative charged surface: 98.411  Volume: 123.875
  Hydrophobic surface: 178.888  Hydrophilic surface: 126.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.