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CHEMDIV-ZINC00424252

 MMsINC code: MMs00850866
Type: Neutral
Formula: C17H13ClN2O4
SMILES:   Clc1ccccc1NC(=O)C1=Cc2c(OC1=O)c(ncc2CO)C
InChI:   InChI=1/C17H13ClN2O4/c1-9-15-11(10(8-21)7-19-9)6-12(17(23)24-15)16(22)20-14-5-3-2-4-13(14)18/h2-7,21H,8H2,1H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.754 g/mol  logS: -4.33758  SlogP: 2.74322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112017  Sterimol/B1: 1.9994  Sterimol/B2: 2.55875  Sterimol/B3: 2.82693
  Sterimol/B4: 8.60436  Sterimol/L: 15.9952 
 
 Surface and Volume Properties
  Accessible surface: 555.1  Positive charged surface: 314.095  Negative charged surface: 241.005  Volume: 296
  Hydrophobic surface: 415.336  Hydrophilic surface: 139.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.