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COMGENEX-ZINC06696951

 MMsINC code: MMs01188880
Type: Ionized
Formula: C22H17FN3O4-
SMILES:   Fc1cc(ccc1)C(=O)NCCc1nc2cc(ccc2n1Cc1occc1)C(=O)[O-]
InChI:   InChI=1/C22H18FN3O4/c23-16-4-1-3-14(11-16)21(27)24-9-8-20-25-18-12-15(22(28)29)6-7-19(18)26(20)13-17-5-2-10-30-17/h1-7,10-12H,8-9,13H2,(H,24,27)(H,28,29)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.393 g/mol  logS: -5.55021  SlogP: 2.41907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411562  Sterimol/B1: 3.20503  Sterimol/B2: 4.1776  Sterimol/B3: 5.46509
  Sterimol/B4: 5.59914  Sterimol/L: 19.6921 
 
 Surface and Volume Properties
  Accessible surface: 638.612  Positive charged surface: 334.774  Negative charged surface: 303.838  Volume: 368
  Hydrophobic surface: 482.982  Hydrophilic surface: 155.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01188879
COMGENEX-ZINC06696951