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AURORAFEINCHEMIE-ZINC06778755

 MMsINC code: MMs00481204
Type: Neutral
Formula: C24H25NO5
SMILES:   O1c2c(ccc(C)c2C)C(=CC1=O)COC(=O)C(NC(=O)c1ccccc1)C(C)C
InChI:   InChI=1/C24H25NO5/c1-14(2)21(25-23(27)17-8-6-5-7-9-17)24(28)29-13-18-12-20(26)30-22-16(4)15(3)10-11-19(18)22/h5-12,14,21H,13H2,1-4H3,(H,25,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.466 g/mol  logS: -6.49437  SlogP: 3.60364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199066  Sterimol/B1: 2.9312  Sterimol/B2: 3.20396  Sterimol/B3: 3.23905
  Sterimol/B4: 7.46595  Sterimol/L: 20.5623 
 
 Surface and Volume Properties
  Accessible surface: 692.312  Positive charged surface: 396.031  Negative charged surface: 296.281  Volume: 391.875
  Hydrophobic surface: 544.382  Hydrophilic surface: 147.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.