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IBS-ZINC02124171

 MMsINC code: MMs01790939
Type: Neutral
Formula: C11H20O2
SMILES:   O(C(=O)CCCCCCCC=C)C
InChI:   InChI=1/C11H20O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3H,1,4-10H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.9676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.279 g/mol  logS: -3.46178  SlogP: 3.0761  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0281589  Sterimol/B1: 2.70242  Sterimol/B2: 2.71673  Sterimol/B3: 2.79884
  Sterimol/B4: 3.22292  Sterimol/L: 17.9868 
 
 Surface and Volume Properties
  Accessible surface: 475.342  Positive charged surface: 363.227  Negative charged surface: 112.115  Volume: 211.875
  Hydrophobic surface: 379.524  Hydrophilic surface: 95.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.