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CHEMDIV-ZINC04928671

 MMsINC code: MMs00969065
Type: Ionized
Formula: C24H15FN3O3-
SMILES:   Fc1ccc(cc1)C1N(C(=O)c2[nH]nc(c12)-c1ccccc1)c1ccc(cc1)C(=O)[O
-]
InChI:   InChI=1/C24H16FN3O3/c25-17-10-6-15(7-11-17)22-19-20(14-4-2-1-3-5-14)26-27-21(19)23(29)28(22)18-12-8-16(9-13-18)24(30)31/h1-13,22H,(H,26,27)(H,30,31)/p-1/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=98.8043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.4 g/mol  logS: -6.64815  SlogP: 3.4246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142685  Sterimol/B1: 3.10712  Sterimol/B2: 5.26227  Sterimol/B3: 5.99507
  Sterimol/B4: 6.23229  Sterimol/L: 17.2147 
 
 Surface and Volume Properties
  Accessible surface: 626.198  Positive charged surface: 301.787  Negative charged surface: 324.411  Volume: 370.875
  Hydrophobic surface: 432.104  Hydrophilic surface: 194.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00969064
CHEMDIV-ZINC04928671