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PUBCHEM-ZINC05954694

 MMsINC code: MMs03458614
Type: Neutral
Formula: C7H14O3
SMILES:   O(C(=O)C(O)(CC)C)CC
InChI:   InChI=1/C7H14O3/c1-4-7(3,9)6(8)10-5-2/h9H,4-5H2,1-3H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.0987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.186 g/mol  logS: -0.97957  SlogP: 0.7105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112643  Sterimol/B1: 2.95244  Sterimol/B2: 3.19744  Sterimol/B3: 3.42595
  Sterimol/B4: 4.08662  Sterimol/L: 12.0172 
 
 Surface and Volume Properties
  Accessible surface: 358.225  Positive charged surface: 251.92  Negative charged surface: 106.305  Volume: 153
  Hydrophobic surface: 230.174  Hydrophilic surface: 128.051
 
 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.