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NCID-ZINC01586152

 MMsINC code: MMs02242354
Type: Neutral
Formula: C19H15ClN2O4
SMILES:   Clc1cc(Nc2c3c(ncc2C(OCC)=O)cc2OCOc2c3)ccc1
InChI:   InChI=1/C19H15ClN2O4/c1-2-24-19(23)14-9-21-15-8-17-16(25-10-26-17)7-13(15)18(14)22-12-5-3-4-11(20)6-12/h3-9H,2,10H2,1H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.792 g/mol  logS: -4.99207  SlogP: 4.5372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984094  Sterimol/B1: 2.8827  Sterimol/B2: 3.99927  Sterimol/B3: 5.08483
  Sterimol/B4: 8.77342  Sterimol/L: 16.6062 
 
 Surface and Volume Properties
  Accessible surface: 597.427  Positive charged surface: 367.406  Negative charged surface: 227.189  Volume: 325.625
  Hydrophobic surface: 463.764  Hydrophilic surface: 133.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.