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AURORAFEINCHEMIE-ZINC04023304

 MMsINC code: MMs00460821
Type: Neutral
Formula: C24H34O4
SMILES:   O1C2C(C(C)C1=O)C1(C(C3C(CC1)C1(C(CC(OC(=O)C)CC1)=CC3)C)C2)C
InChI:   InChI=1/C24H34O4/c1-13-21-20(28-22(13)26)12-19-17-6-5-15-11-16(27-14(2)25)7-9-23(15,3)18(17)8-10-24(19,21)4/h5,13,16-21H,6-12H2,1-4H3/t13-,16-,17+,18-,19+,20-,21-,23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.532 g/mol  logS: -5.5795  SlogP: 4.6685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747215  Sterimol/B1: 3.31772  Sterimol/B2: 4.1286  Sterimol/B3: 4.39287
  Sterimol/B4: 4.72543  Sterimol/L: 18.747 
 
 Surface and Volume Properties
  Accessible surface: 606.754  Positive charged surface: 402.316  Negative charged surface: 204.438  Volume: 382.125
  Hydrophobic surface: 442.977  Hydrophilic surface: 163.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.