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AURORAFEINCHEMIE-ZINC04089918

 MMsINC code: MMs00468468
Type: Neutral
Formula: C25H27NO5
SMILES:   O1c2c(cc3CCC(Oc3c2)(C)C)C(C)=C(CC(=O)Nc2ccc(cc2)CCO)C1=O
InChI:   InChI=1/C25H27NO5/c1-15-19-12-17-8-10-25(2,3)31-21(17)14-22(19)30-24(29)20(15)13-23(28)26-18-6-4-16(5-7-18)9-11-27/h4-7,12,14,27H,8-11,13H2,1-3H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.493 g/mol  logS: -5.91227  SlogP: 4.04624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557123  Sterimol/B1: 2.27384  Sterimol/B2: 2.63142  Sterimol/B3: 6.40631
  Sterimol/B4: 6.86675  Sterimol/L: 21.7805 
 
 Surface and Volume Properties
  Accessible surface: 715.79  Positive charged surface: 472.035  Negative charged surface: 243.755  Volume: 403.625
  Hydrophobic surface: 533.282  Hydrophilic surface: 182.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.