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PUBCHEM-ZINC02033561

 MMsINC code: MMs02860046
Type: Neutral
Formula: C7H14O3
SMILES:   O(C(=O)C(CC)CO)CC
InChI:   InChI=1/C7H14O3/c1-3-6(5-8)7(9)10-4-2/h6,8H,3-5H2,1-2H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.5902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.186 g/mol  logS: -0.72229  SlogP: 0.568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716973  Sterimol/B1: 2.57457  Sterimol/B2: 3.07355  Sterimol/B3: 3.21951
  Sterimol/B4: 4.7892  Sterimol/L: 12.081 
 
 Surface and Volume Properties
  Accessible surface: 360.98  Positive charged surface: 276.085  Negative charged surface: 84.8956  Volume: 153.375
  Hydrophobic surface: 239.895  Hydrophilic surface: 121.085
 
 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.