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CHEMBRIDGE-ZINC01183700

 MMsINC code: MMs00682948
Type: Neutral
Formula: C23H22N2O5
SMILES:   O1C2=C(C(C(C(OCC)=O)=C1N)c1ccc(OC)cc1)C(=O)Nc1c2cc(cc1)C
InChI:   InChI=1/C23H22N2O5/c1-4-29-23(27)19-17(13-6-8-14(28-3)9-7-13)18-20(30-21(19)24)15-11-12(2)5-10-16(15)25-22(18)26/h5-11,17H,4,24H2,1-3H3,(H,25,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.438 g/mol  logS: -6.07213  SlogP: 3.21422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171775  Sterimol/B1: 2.83128  Sterimol/B2: 3.54377  Sterimol/B3: 5.49131
  Sterimol/B4: 9.14599  Sterimol/L: 16.4036 
 
 Surface and Volume Properties
  Accessible surface: 669.306  Positive charged surface: 449.014  Negative charged surface: 220.291  Volume: 377.375
  Hydrophobic surface: 499.807  Hydrophilic surface: 169.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.