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IBS-ZINC04027587

 MMsINC code: MMs01875349
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)=69.3798 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: 0.390443  Sterimol/B1: 2.40493  Sterimol/B2: 4.55922  Sterimol/B3: 6.20403
  Sterimol/B4: 7.56028  Sterimol/L: 11.9091 
 
 Surface and Volume Properties
  Accessible surface: 497.668  Positive charged surface: 401.982  Negative charged surface: 95.6853  Volume: 285.5
  Hydrophobic surface: 453.61  Hydrophilic surface: 44.058
 
 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.