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ASINEX-ZINC00917648

 MMsINC code: MMs00219417
Type: Ionized
Formula: C26H20NO4-
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)/p-1/t19-,21-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.449 g/mol  logS: -6.64941  SlogP: 3.7765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591247  Sterimol/B1: 3.60028  Sterimol/B2: 3.68366  Sterimol/B3: 4.70094
  Sterimol/B4: 6.63397  Sterimol/L: 19.584 
 
 Surface and Volume Properties
  Accessible surface: 681.669  Positive charged surface: 368.994  Negative charged surface: 307.385  Volume: 390.625
  Hydrophobic surface: 538.572  Hydrophilic surface: 143.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs00219416
ASINEX-ZINC00917648