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NCID-ZINC01609148

 MMsINC code: MMs02260433
Type: Neutral
Formula: C14H20O3
SMILES:   OC(=O)CCCCCCCCC#CC#CCO
InChI:   InChI=1/C14H20O3/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14(16)17/h15H,1-4,6,8,10,12-13H2,(H,16,17)

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Potential Energy
Epot(MMFF94)=-0.700274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.311 g/mol  logS: -4.09548  SlogP: 2.19092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132777  Sterimol/B1: 2.37496  Sterimol/B2: 2.37599  Sterimol/B3: 3.25141
  Sterimol/B4: 3.6892  Sterimol/L: 22.3309 
 
 Surface and Volume Properties
  Accessible surface: 570.858  Positive charged surface: 373.279  Negative charged surface: 140.478  Volume: 255.25
  Hydrophobic surface: 361.698  Hydrophilic surface: 209.16
 
 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


MMs02260434
NCID-ZINC01609148