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CHEMBLOCK-ZINC04601053

 MMsINC code: MMs00560791
Type: Neutral
Formula: C19H20ClNO4
SMILES:   Clc1ccc(cc1)C(=O)NC(CC(O)=O)c1ccc(OC(C)C)cc1
InChI:   InChI=1/C19H20ClNO4/c1-12(2)25-16-9-5-13(6-10-16)17(11-18(22)23)21-19(24)14-3-7-15(20)8-4-14/h3-10,12,17H,11H2,1-2H3,(H,21,24)(H,22,23)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.825 g/mol  logS: -4.61576  SlogP: 4.1685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546609  Sterimol/B1: 3.0264  Sterimol/B2: 3.99394  Sterimol/B3: 4.87768
  Sterimol/B4: 8.14551  Sterimol/L: 17.0673 
 
 Surface and Volume Properties
  Accessible surface: 629.068  Positive charged surface: 336.148  Negative charged surface: 292.92  Volume: 336.625
  Hydrophobic surface: 468.776  Hydrophilic surface: 160.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00560792
CHEMBLOCK-ZINC04601053