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NCID-ZINC05350979

 MMsINC code: MMs02453914
Type: Neutral
Formula: C22H34O3
SMILES:   O1C=C(C=CC1=O)C1CC(CC1)C(C(CC)C1CCC(O)CC1)CC
InChI:   InChI=1/C22H34O3/c1-3-20(15-7-10-19(23)11-8-15)21(4-2)17-6-5-16(13-17)18-9-12-22(24)25-14-18/h9,12,14-17,19-21,23H,3-8,10-11,13H2,1-2H3/t15-,16-,17+,19-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.511 g/mol  logS: -7.33098  SlogP: 5.0031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219802  Sterimol/B1: 2.32157  Sterimol/B2: 4.72708  Sterimol/B3: 6.34698
  Sterimol/B4: 7.39103  Sterimol/L: 15.6621 
 
 Surface and Volume Properties
  Accessible surface: 609.482  Positive charged surface: 405  Negative charged surface: 204.482  Volume: 362
  Hydrophobic surface: 451.113  Hydrophilic surface: 158.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.