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CHEMBRIDGE-ZINC01210004

 MMsINC code: MMs00688345
Type: Neutral
Formula: C30H23N3O6
SMILES:   Oc1ccc(cc1NC(=O)c1ccc(N2C(=O)c3c(ccc(c3)C(=O)Nc3cc(ccc3O)C)C
2=O)cc1)C
InChI:   InChI=1/C30H23N3O6/c1-16-3-11-25(34)23(13-16)31-27(36)18-5-8-20(9-6-18)33-29(38)21-10-7-19(15-22(21)30(33)39)28(37)32-24-14-17(2)4-12-26(24)35/h3-15,34-35H,1-2H3,(H,31,36)(H,32,37)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 521.529 g/mol  logS: -7.92251  SlogP: 5.01984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00583204  Sterimol/B1: 2.54629  Sterimol/B2: 3.46837  Sterimol/B3: 3.88704
  Sterimol/B4: 6.32924  Sterimol/L: 26.421 
 
 Surface and Volume Properties
  Accessible surface: 819.629  Positive charged surface: 461.313  Negative charged surface: 358.315  Volume: 471.75
  Hydrophobic surface: 591.419  Hydrophilic surface: 228.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.