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PUBCHEM-ZINC05133429

 MMsINC code: MMs03208349
Type: Neutral
Formula: C7H10O4
SMILES:   O1C(CCC1=O)CCC(O)=O
InChI:   InChI=1/C7H10O4/c8-6(9)3-1-5-2-4-7(10)11-5/h5H,1-4H2,(H,8,9)/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.45325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.153 g/mol  logS: -0.31077  SlogP: 0.5568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779712  Sterimol/B1: 2.13232  Sterimol/B2: 2.79205  Sterimol/B3: 2.86589
  Sterimol/B4: 5.06287  Sterimol/L: 11.5239 
 
 Surface and Volume Properties
  Accessible surface: 342.922  Positive charged surface: 221.641  Negative charged surface: 121.282  Volume: 143
  Hydrophobic surface: 176.192  Hydrophilic surface: 166.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03208350
PUBCHEM-ZINC05133429