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ASINEX-ZINC00917648

 MMsINC code: MMs00219416
Type: Neutral
Formula: C26H21NO4
SMILES:   O(C(=O)c1c2NC(C3C(C=CC3)c2ccc1)C(O)=O)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C26H21NO4/c28-25(29)24-21-10-4-8-19(21)20-9-5-11-22(23(20)27-24)26(30)31-18-14-12-17(13-15-18)16-6-2-1-3-7-16/h1-9,11-15,19,21,24,27H,10H2,(H,28,29)/t19-,21-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.457 g/mol  logS: -6.38896  SlogP: 5.1112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686091  Sterimol/B1: 3.81353  Sterimol/B2: 4.1671  Sterimol/B3: 4.59817
  Sterimol/B4: 6.24673  Sterimol/L: 19.3713 
 
 Surface and Volume Properties
  Accessible surface: 676.182  Positive charged surface: 378.33  Negative charged surface: 285.553  Volume: 387.25
  Hydrophobic surface: 532.797  Hydrophilic surface: 143.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00219417
ASINEX-ZINC00917648