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IFLAB-ZINC00151640

 MMsINC code: MMs01976496
Type: Neutral
Formula: C11H8ClNO4
SMILES:   Clc1c2c(NC=C(C(O)=O)C2=O)c(OC)cc1
InChI:   InChI=1/C11H8ClNO4/c1-17-7-3-2-6(12)8-9(7)13-4-5(10(8)14)11(15)16/h2-4H,1H3,(H,13,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.641 g/mol  logS: -2.69776  SlogP: 1.9253  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00729212  Sterimol/B1: 2.37225  Sterimol/B2: 2.37685  Sterimol/B3: 2.84318
  Sterimol/B4: 6.90183  Sterimol/L: 12.8498 
 
 Surface and Volume Properties
  Accessible surface: 422.535  Positive charged surface: 247.533  Negative charged surface: 175.003  Volume: 206.75
  Hydrophobic surface: 277.007  Hydrophilic surface: 145.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01976497
IFLAB-ZINC00151640