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NCID-ZINC01555692

 MMsINC code: MMs02219319
Type: Neutral
Formula: C13H22O2
SMILES:   O(C(=O)CCCCCCCCCC#C)C
InChI:   InChI=1/C13H22O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h1H,4-12H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.45414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.317 g/mol  logS: -4.28774  SlogP: 3.30351  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0187131  Sterimol/B1: 2.37502  Sterimol/B2: 2.37544  Sterimol/B3: 2.7024
  Sterimol/B4: 3.25881  Sterimol/L: 20.4638 
 
 Surface and Volume Properties
  Accessible surface: 528.673  Positive charged surface: 391.798  Negative charged surface: 136.875  Volume: 242
  Hydrophobic surface: 467.14  Hydrophilic surface: 61.533
 
 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.