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PUBCHEM-ZINC04532874

 MMsINC code: MMs03130433
Type: Neutral
Formula: C22H32O3
SMILES:   O1CCOC12CC1=CCC3C4CCC(C=O)C4(CCC3C1(CC2)C)C
InChI:   InChI=1/C22H32O3/c1-20-8-7-19-17(18(20)6-4-16(20)14-23)5-3-15-13-22(24-11-12-25-22)10-9-21(15,19)2/h3,14,16-19H,4-13H2,1-2H3/t16-,17-,18+,19+,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.495 g/mol  logS: -5.55472  SlogP: 4.5074  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.170913  Sterimol/B1: 3.21056  Sterimol/B2: 3.45408  Sterimol/B3: 4.91836
  Sterimol/B4: 5.19885  Sterimol/L: 15.8746 
 
 Surface and Volume Properties
  Accessible surface: 541.286  Positive charged surface: 416.636  Negative charged surface: 124.651  Volume: 348.375
  Hydrophobic surface: 442.604  Hydrophilic surface: 98.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.