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NCID-ZINC01562127

 MMsINC code: MMs02224157
Type: Neutral
Formula: C10H18O3
SMILES:   OCCCCCCC\C=C\C(O)=O
InChI:   InChI=1/C10H18O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h6,8,11H,1-5,7,9H2,(H,12,13)/b8-6+

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Potential Energy
Epot(MMFF94)=2.95902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.251 g/mol  logS: -2.03423  SlogP: 1.9601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366517  Sterimol/B1: 2.6391  Sterimol/B2: 2.79831  Sterimol/B3: 2.96205
  Sterimol/B4: 3.36483  Sterimol/L: 17.3675 
 
 Surface and Volume Properties
  Accessible surface: 453.941  Positive charged surface: 329.306  Negative charged surface: 124.636  Volume: 200.875
  Hydrophobic surface: 285.619  Hydrophilic surface: 168.322
 
 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


MMs02224158
NCID-ZINC01562127