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NCID-ZINC04804639

 MMsINC code: MMs02408779
Type: Neutral
Formula: C22H28O3
SMILES:   O=C1C=C2CCC3C4CCC(C(=O)C)C4(CCC3C2(C=C1C=O)C)C
InChI:   InChI=1/C22H28O3/c1-13(24)17-6-7-18-16-5-4-15-10-20(25)14(12-23)11-22(15,3)19(16)8-9-21(17,18)2/h10-12,16-19H,4-9H2,1-3H3/t16-,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)=121.388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.463 g/mol  logS: -6.47987  SlogP: 4.0686  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11634  Sterimol/B1: 2.91886  Sterimol/B2: 3.33858  Sterimol/B3: 3.94919
  Sterimol/B4: 6.8221  Sterimol/L: 15.1554 
 
 Surface and Volume Properties
  Accessible surface: 543.729  Positive charged surface: 359.95  Negative charged surface: 183.779  Volume: 339.75
  Hydrophobic surface: 386.184  Hydrophilic surface: 157.545
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.