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PUBCHEM-ZINC06067109

 MMsINC code: MMs03520026
Type: Neutral
Formula: C22H32O3
SMILES:   O1C2C(C(C)C1=O)C1(C(C3C(CC1)C1(C(CC(O)CC1)=CC3)C)C2)C
InChI:   InChI=1/C22H32O3/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/h4,12,14-19,23H,5-11H2,1-3H3/t12-,14-,15+,16-,17-,18-,19-,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.495 g/mol  logS: -4.96143  SlogP: 4.0977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988884  Sterimol/B1: 2.86447  Sterimol/B2: 3.41646  Sterimol/B3: 4.41159
  Sterimol/B4: 5.62139  Sterimol/L: 16.1411 
 
 Surface and Volume Properties
  Accessible surface: 545.237  Positive charged surface: 380.445  Negative charged surface: 164.791  Volume: 344.375
  Hydrophobic surface: 375.443  Hydrophilic surface: 169.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.