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NCID-ZINC05350749

 MMsINC code: MMs02453844
Type: Neutral
Formula: C24H32O5
SMILES:   O1C=C(C=CC1=O)C1C2(C3(OC3C1O)C1C(CC2)C2(C(CC(O)CC2)CC1)C)C
InChI:   InChI=1/C24H32O5/c1-22-9-7-15(25)11-14(22)4-5-17-16(22)8-10-23(2)19(13-3-6-18(26)28-12-13)20(27)21-24(17,23)29-21/h3,6,12,14-17,19-21,25,27H,4-5,7-11H2,1-2H3/t14-,15-,16-,17+,19-,20+,21-,22+,23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=246.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.515 g/mol  logS: -4.94536  SlogP: 3.1052  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.144668  Sterimol/B1: 2.20426  Sterimol/B2: 3.02872  Sterimol/B3: 5.03009
  Sterimol/B4: 6.94728  Sterimol/L: 16.2804 
 
 Surface and Volume Properties
  Accessible surface: 570.279  Positive charged surface: 376.381  Negative charged surface: 193.897  Volume: 375.875
  Hydrophobic surface: 392.718  Hydrophilic surface: 177.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.