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PUBCHEM-ZINC04096510

 MMsINC code: MMs03089954
Type: Neutral
Formula: C7H12O4
SMILES:   OC1CC(CCC1O)C(O)=O
InChI:   InChI=1/C7H12O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-6,8-9H,1-3H2,(H,10,11)/t4-,5-,6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.7092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.169 g/mol  logS: 0.30807  SlogP: -0.4071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124594  Sterimol/B1: 2.6403  Sterimol/B2: 2.68891  Sterimol/B3: 3.17476
  Sterimol/B4: 5.04161  Sterimol/L: 10.5397 
 
 Surface and Volume Properties
  Accessible surface: 327.326  Positive charged surface: 233.469  Negative charged surface: 93.8576  Volume: 145.25
  Hydrophobic surface: 146.241  Hydrophilic surface: 181.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03089955
PUBCHEM-ZINC04096510