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OTAVA-ZINC01786904

 MMsINC code: MMs02563344
Type: Neutral
Formula: C13H22O2
SMILES:   OC(=O)CCCCCCCCCCC#C
InChI:   InChI=1/C13H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h1H,3-12H2,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.81292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.317 g/mol  logS: -4.39063  SlogP: 3.60521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019723  Sterimol/B1: 2.077  Sterimol/B2: 2.37493  Sterimol/B3: 2.37585
  Sterimol/B4: 3.95669  Sterimol/L: 20.3268 
 
 Surface and Volume Properties
  Accessible surface: 521.162  Positive charged surface: 358.08  Negative charged surface: 163.082  Volume: 241.25
  Hydrophobic surface: 405.034  Hydrophilic surface: 116.128
 
 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


MMs02563345
OTAVA-ZINC01786904