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NCID-ZINC01558258

 MMsINC code: MMs02221285
Type: Neutral
Formula: C10H9Cl2NO4
SMILES:   Clc1cc(OCC(=O)NCC(O)=O)ccc1Cl
InChI:   InChI=1/C10H9Cl2NO4/c11-7-2-1-6(3-8(7)12)17-5-9(14)13-4-10(15)16/h1-3H,4-5H2,(H,13,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.091 g/mol  logS: -3.07225  SlogP: 1.573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00836908  Sterimol/B1: 2.37402  Sterimol/B2: 2.37623  Sterimol/B3: 2.54623
  Sterimol/B4: 6.47302  Sterimol/L: 16.7387 
 
 Surface and Volume Properties
  Accessible surface: 471.148  Positive charged surface: 216.911  Negative charged surface: 254.237  Volume: 222.25
  Hydrophobic surface: 306.175  Hydrophilic surface: 164.973
 
 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


MMs02221286
NCID-ZINC01558258