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CHEMSTAR-ZINC00125581

 MMsINC code: MMs01073096
Type: Neutral
Formula: C17H15ClN2O4
SMILES:   Clc1cc(NC(=O)c2cc(NC(=O)CCC(O)=O)ccc2)ccc1
InChI:   InChI=1/C17H15ClN2O4/c18-12-4-2-6-14(10-12)20-17(24)11-3-1-5-13(9-11)19-15(21)7-8-16(22)23/h1-6,9-10H,7-8H2,(H,19,21)(H,20,24)(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.77 g/mol  logS: -4.05093  SlogP: 3.3956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143615  Sterimol/B1: 2.4205  Sterimol/B2: 2.51335  Sterimol/B3: 3.26721
  Sterimol/B4: 9.83948  Sterimol/L: 17.8731 
 
 Surface and Volume Properties
  Accessible surface: 602.427  Positive charged surface: 313.025  Negative charged surface: 289.402  Volume: 305.625
  Hydrophobic surface: 421.269  Hydrophilic surface: 181.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01073097
CHEMSTAR-ZINC00125581