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IBS-ZINC02150971

 MMsINC code: MMs01795885
Type: Neutral
Formula: C17H26O3
SMILES:   O1C2C(C=3C(CCCC=3)C1(CC(OC)=O)C)CCCC2
InChI:   InChI=1/C17H26O3/c1-17(11-16(18)19-2)14-9-5-3-7-12(14)13-8-4-6-10-15(13)20-17/h7,13-15H,3-6,8-11H2,1-2H3/t13-,14-,15+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.392 g/mol  logS: -2.85826  SlogP: 3.6237  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.307265  Sterimol/B1: 2.44469  Sterimol/B2: 4.63433  Sterimol/B3: 6.10917
  Sterimol/B4: 6.71398  Sterimol/L: 11.7449 
 
 Surface and Volume Properties
  Accessible surface: 504.698  Positive charged surface: 405.202  Negative charged surface: 99.4959  Volume: 285.125
  Hydrophobic surface: 455.489  Hydrophilic surface: 49.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.