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NCID-ZINC05600933

MMsINC code: MMs02479216

Type: Neutral
Formula: C17H28O3
SMILES:   O1CC(O)C\C(=C/CCCCCCCCCC=C)\C1=O
InChI:   InChI=1/C17H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-16(18)14-20-17(15)19/h2,12,16,18H,1,3-11,13-14H2/b15-12+/t16-/m0/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=47.1851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.408 g/mol  logS: -5.46275  SlogP: 3.9175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237459  Sterimol/B1: 3.3132  Sterimol/B2: 3.38219  Sterimol/B3: 4.3144
  Sterimol/B4: 4.41129  Sterimol/L: 21.8616 
 
 Surface and Volume Properties
  Accessible surface: 615.698  Positive charged surface: 445.515  Negative charged surface: 170.183  Volume: 307.625
  Hydrophobic surface: 442.226  Hydrophilic surface: 173.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.