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PUBCHEM-ZINC00597631

 MMsINC code: MMs02711308
Type: Neutral
Formula: C18H17Cl2NO4
SMILES:   Clc1cc(NC(=O)Cc2ccc(OC(C(O)=O)(C)C)cc2)cc(Cl)c1
InChI:   InChI=1/C18H17Cl2NO4/c1-18(2,17(23)24)25-15-5-3-11(4-6-15)7-16(22)21-14-9-12(19)8-13(20)10-14/h3-6,8-10H,7H2,1-2H3,(H,21,22)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.243 g/mol  logS: -5.58556  SlogP: 4.41657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528442  Sterimol/B1: 2.41938  Sterimol/B2: 4.02243  Sterimol/B3: 4.87634
  Sterimol/B4: 6.25451  Sterimol/L: 18.4721 
 
 Surface and Volume Properties
  Accessible surface: 623.532  Positive charged surface: 305.485  Negative charged surface: 318.047  Volume: 330.125
  Hydrophobic surface: 470.197  Hydrophilic surface: 153.335
 
 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


MMs02711309
PUBCHEM-ZINC00597631