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SIAL-ZINC00409704

 MMsINC code: MMs03913032
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)=34.5725 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: 0.0594012  Sterimol/B1: 2.7267  Sterimol/B2: 2.7954  Sterimol/B3: 3.14408
  Sterimol/B4: 4.90613  Sterimol/L: 13.1638 
 
 Surface and Volume Properties
  Accessible surface: 377.903  Positive charged surface: 295.429  Negative charged surface: 82.4737  Volume: 161.25
  Hydrophobic surface: 264.398  Hydrophilic surface: 113.505
 
 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.