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ASINEX-ZINC00629779

 MMsINC code: MMs00143267
Type: Neutral
Formula: C25H17NO4
SMILES:   O=C1N(c2ccccc2C(O)=O)C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3
InChI:   InChI=1/C25H17NO4/c27-23-21-19-13-7-1-2-8-14(13)20(16-10-4-3-9-15(16)19)22(21)24(28)26(23)18-12-6-5-11-17(18)25(29)30/h1-12,19-22H,(H,29,30)/t19-,20+,21-,22-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.414 g/mol  logS: -5.15215  SlogP: 3.7814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132816  Sterimol/B1: 2.31108  Sterimol/B2: 3.26519  Sterimol/B3: 4.74222
  Sterimol/B4: 8.74484  Sterimol/L: 14.398 
 
 Surface and Volume Properties
  Accessible surface: 609.488  Positive charged surface: 325.172  Negative charged surface: 284.316  Volume: 357.875
  Hydrophobic surface: 472.066  Hydrophilic surface: 137.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00143268
ASINEX-ZINC00629779