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CHEMBRIDGE-ZINC01203377

 MMsINC code: MMs00687169
Type: Neutral
Formula: C25H13Cl3N4O6
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)

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Potential Energy
Epot(MMFF94)=137.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 571.76 g/mol  logS: -8.31533  SlogP: 5.2892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00995725  Sterimol/B1: 2.56015  Sterimol/B2: 3.88574  Sterimol/B3: 4.43531
  Sterimol/B4: 7.89145  Sterimol/L: 26.2183 
 
 Surface and Volume Properties
  Accessible surface: 791.916  Positive charged surface: 321.917  Negative charged surface: 469.999  Volume: 448
  Hydrophobic surface: 523.002  Hydrophilic surface: 268.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00687170
CHEMBRIDGE-ZINC01203377