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PUBCHEM-ZINC06175842

 MMsINC code: MMs03581949
Type: Neutral
Formula: C22H34O3
SMILES:   O1C2C(C(C)C1=O)C1(C(C3C(CC1)C1(C(CC(O)CC1)CC3)C)C2)C
InChI:   InChI=1/C22H34O3/c1-12-19-18(25-20(12)24)11-17-15-5-4-13-10-14(23)6-8-21(13,2)16(15)7-9-22(17,19)3/h12-19,23H,4-11H2,1-3H3/t12-,13+,14+,15+,16-,17+,18-,19-,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.511 g/mol  logS: -5.99712  SlogP: 4.1776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157175  Sterimol/B1: 2.20501  Sterimol/B2: 4.17655  Sterimol/B3: 4.70372
  Sterimol/B4: 6.32539  Sterimol/L: 15.0574 
 
 Surface and Volume Properties
  Accessible surface: 543.488  Positive charged surface: 391.485  Negative charged surface: 152.003  Volume: 348.125
  Hydrophobic surface: 379.203  Hydrophilic surface: 164.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.