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PUBCHEM-ZINC05819577

 MMsINC code: MMs03398677
Type: Neutral
Formula: C7H12O3
SMILES:   O(C(=O)C(=O)CCC)CC
InChI:   InChI=1/C7H12O3/c1-3-5-6(8)7(9)10-4-2/h3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.9372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.17 g/mol  logS: -1.38162  SlogP: 0.9187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330318  Sterimol/B1: 2.37511  Sterimol/B2: 2.37592  Sterimol/B3: 3.17385
  Sterimol/B4: 3.48215  Sterimol/L: 13.3935 
 
 Surface and Volume Properties
  Accessible surface: 361.07  Positive charged surface: 252.404  Negative charged surface: 108.666  Volume: 146.75
  Hydrophobic surface: 234.197  Hydrophilic surface: 126.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.