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CHEMBLOCK-ZINC04460145

 MMsINC code: MMs00552086
Type: Ionized
Formula: C17H10NO4-
SMILES:   O1N=C(\C(=C\c2ccc(cc2)C(=O)[O-])\C1=O)c1ccccc1
InChI:   InChI=1/C17H11NO4/c19-16(20)13-8-6-11(7-9-13)10-14-15(18-22-17(14)21)12-4-2-1-3-5-12/h1-10H,(H,19,20)/p-1/b14-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.27 g/mol  logS: -5.28686  SlogP: 1.3946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873607  Sterimol/B1: 2.35509  Sterimol/B2: 3.26971  Sterimol/B3: 3.74944
  Sterimol/B4: 6.82128  Sterimol/L: 15.6618 
 
 Surface and Volume Properties
  Accessible surface: 506.255  Positive charged surface: 228.705  Negative charged surface: 277.55  Volume: 263
  Hydrophobic surface: 341.913  Hydrophilic surface: 164.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00552085
CHEMBLOCK-ZINC04460145