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SIAL-ZINC00409705

 MMsINC code: MMs03913033
Type: Neutral
Formula: C8H14O3
SMILES:   O(C(=O)CC1CC1CCO)C
InChI:   InChI=1/C8H14O3/c1-11-8(10)5-7-4-6(7)2-3-9/h6-7,9H,2-5H2,1H3/t6-,7+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.5845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.197 g/mol  logS: -0.69658  SlogP: 0.568  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0692085  Sterimol/B1: 2.54078  Sterimol/B2: 2.89505  Sterimol/B3: 2.99158
  Sterimol/B4: 4.23718  Sterimol/L: 14.2082 
 
 Surface and Volume Properties
  Accessible surface: 386.68  Positive charged surface: 304.177  Negative charged surface: 82.5031  Volume: 164.25
  Hydrophobic surface: 272.568  Hydrophilic surface: 114.112
 
 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.