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NCID-ZINC04759253

 MMsINC code: MMs02401275
Type: Neutral
Formula: C7H12O3
SMILES:   O1C(C)C(C)(C)C(O)C1=O
InChI:   InChI=1/C7H12O3/c1-4-7(2,3)5(8)6(9)10-4/h4-5,8H,1-3H3/t4-,5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.17 g/mol  logS: -0.87753  SlogP: 0.3188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.583133  Sterimol/B1: 2.52055  Sterimol/B2: 3.24261  Sterimol/B3: 3.44102
  Sterimol/B4: 5.014  Sterimol/L: 8.32916 
 
 Surface and Volume Properties
  Accessible surface: 313.47  Positive charged surface: 199.915  Negative charged surface: 113.555  Volume: 139.625
  Hydrophobic surface: 153.5  Hydrophilic surface: 159.97
 
 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.