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CHEMBRIDGE-ZINC01203377

 MMsINC code: MMs00687170
Type: Ionized
Formula: C25H12Cl3N4O6-
SMILES:   Clc1cc(Cl)cc(Cl)c1-n1nc(NC(=O)c2cc(N3C(=O)c4c(ccc(c4)C(=O)[O
-])C3=O)ccc2)cc1O
InChI:   InChI=1/C25H13Cl3N4O6/c26-13-8-17(27)21(18(28)9-13)32-20(33)10-19(30-32)29-22(34)11-2-1-3-14(6-11)31-23(35)15-5-4-12(25(37)38)7-16(15)24(31)36/h1-10,33H,(H,37,38)(H,29,30,34)/p-1

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Potential Energy
Epot(MMFF94)=93.0556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 570.752 g/mol  logS: -8.57578  SlogP: 3.9545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334132  Sterimol/B1: 2.55602  Sterimol/B2: 3.87775  Sterimol/B3: 4.77289
  Sterimol/B4: 8.47178  Sterimol/L: 24.6236 
 
 Surface and Volume Properties
  Accessible surface: 792.404  Positive charged surface: 287.832  Negative charged surface: 504.572  Volume: 451.375
  Hydrophobic surface: 529.834  Hydrophilic surface: 262.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00687169
CHEMBRIDGE-ZINC01203377