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ACROSORGANICS-ZINC02015667

 MMsINC code: MMs00012336
Type: Neutral
Formula: C11H18O2
SMILES:   OC(=O)CCCCCCCCC#C
InChI:   InChI=1/C11H18O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h1H,3-10H2,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.74807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.263 g/mol  logS: -3.36019  SlogP: 2.82501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025832  Sterimol/B1: 2.077  Sterimol/B2: 2.375  Sterimol/B3: 2.37588
  Sterimol/B4: 3.86168  Sterimol/L: 17.852 
 
 Surface and Volume Properties
  Accessible surface: 460.825  Positive charged surface: 305.071  Negative charged surface: 155.754  Volume: 207.875
  Hydrophobic surface: 344.696  Hydrophilic surface: 116.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00012337
ACROSORGANICS-ZINC02015667