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AURORAFEINCHEMIE-ZINC04025386

 MMsINC code: MMs00461276
Type: Neutral
Formula: C25H32O5
SMILES:   O1c2cc(OCC3(C)C(CCC(OC)=O)C(CCC3C)=C(C)C)ccc2C=CC1=O
InChI:   InChI=1/C25H32O5/c1-16(2)20-10-6-17(3)25(4,21(20)11-13-23(26)28-5)15-29-19-9-7-18-8-12-24(27)30-22(18)14-19/h7-9,12,14,17,21H,6,10-11,13,15H2,1-5H3/t17-,21-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=223.504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.526 g/mol  logS: -6.40431  SlogP: 5.3396  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0754268  Sterimol/B1: 1.969  Sterimol/B2: 3.33079  Sterimol/B3: 5.46874
  Sterimol/B4: 9.60477  Sterimol/L: 18.1149 
 
 Surface and Volume Properties
  Accessible surface: 685.749  Positive charged surface: 447.121  Negative charged surface: 238.628  Volume: 408.375
  Hydrophobic surface: 552.205  Hydrophilic surface: 133.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.