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PUBCHEM-ZINC05113046

 MMsINC code: MMs03201433
Type: Neutral
Formula: C10H18O3
SMILES:   OC(=O)CCCCCC\C=C\CO
InChI:   InChI=1/C10H18O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h5,7,11H,1-4,6,8-9H2,(H,12,13)/b7-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.27171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.251 g/mol  logS: -1.71438  SlogP: 1.9601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365991  Sterimol/B1: 2.67577  Sterimol/B2: 2.93061  Sterimol/B3: 2.9481
  Sterimol/B4: 3.68416  Sterimol/L: 16.8444 
 
 Surface and Volume Properties
  Accessible surface: 451.945  Positive charged surface: 332.487  Negative charged surface: 119.458  Volume: 199.625
  Hydrophobic surface: 262.776  Hydrophilic surface: 189.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03201434
PUBCHEM-ZINC05113046