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PUBCHEM-ZINC00391798

 MMsINC code: MMs02672019
Type: Neutral
Formula: C7H14O3
SMILES:   O(C(=O)C(O)C)CC(C)C
InChI:   InChI=1/C7H14O3/c1-5(2)4-10-7(9)6(3)8/h5-6,8H,4H2,1-3H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.186 g/mol  logS: -0.85413  SlogP: 0.5664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667178  Sterimol/B1: 2.76796  Sterimol/B2: 2.93855  Sterimol/B3: 2.98225
  Sterimol/B4: 4.13409  Sterimol/L: 11.7453 
 
 Surface and Volume Properties
  Accessible surface: 359.751  Positive charged surface: 252.594  Negative charged surface: 107.157  Volume: 154.75
  Hydrophobic surface: 213.167  Hydrophilic surface: 146.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.