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PUBCHEM-ZINC05651080

 MMsINC code: MMs03337351
Type: Neutral
Formula: C7H14O3
SMILES:   O(C(CC)C)C(=O)C(O)C
InChI:   InChI=1/C7H14O3/c1-4-5(2)10-7(9)6(3)8/h5-6,8H,4H2,1-3H3/t5-,6+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.0854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.186 g/mol  logS: -0.97957  SlogP: 0.7089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141192  Sterimol/B1: 1.969  Sterimol/B2: 3.09188  Sterimol/B3: 3.66646
  Sterimol/B4: 5.63341  Sterimol/L: 10.3074 
 
 Surface and Volume Properties
  Accessible surface: 359.337  Positive charged surface: 249.872  Negative charged surface: 109.465  Volume: 153.375
  Hydrophobic surface: 221.105  Hydrophilic surface: 138.232
 
 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.