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PUBCHEM-ZINC06488422

 MMsINC code: MMs03763160
Type: Neutral
Formula: C8H14O3
SMILES:   OC1CCC(CC1C(O)=O)C
InChI:   InChI=1/C8H14O3/c1-5-2-3-7(9)6(4-5)8(10)11/h5-7,9H,2-4H2,1H3,(H,10,11)/t5-,6-,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.5506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.197 g/mol  logS: -0.92491  SlogP: 0.8681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130855  Sterimol/B1: 2.77796  Sterimol/B2: 3.01813  Sterimol/B3: 3.26381
  Sterimol/B4: 5.12232  Sterimol/L: 10.5425 
 
 Surface and Volume Properties
  Accessible surface: 344.047  Positive charged surface: 255.075  Negative charged surface: 88.9721  Volume: 156
  Hydrophobic surface: 193.669  Hydrophilic surface: 150.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03763161
PUBCHEM-ZINC06488422