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PUBCHEM-ZINC05650635

 MMsINC code: MMs03336936
Type: Neutral
Formula: C7H10O4
SMILES:   O1CCC(C(OCC)=O)C1=O
InChI:   InChI=1/C7H10O4/c1-2-10-6(8)5-3-4-11-7(5)9/h5H,2-4H2,1H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.42994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.153 g/mol  logS: -0.84118  SlogP: 0.1126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692882  Sterimol/B1: 2.8477  Sterimol/B2: 3.08414  Sterimol/B3: 3.70307
  Sterimol/B4: 3.76483  Sterimol/L: 11.6087 
 
 Surface and Volume Properties
  Accessible surface: 344.008  Positive charged surface: 239.798  Negative charged surface: 104.21  Volume: 144.75
  Hydrophobic surface: 223.468  Hydrophilic surface: 120.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.