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PUBCHEM-ZINC01998330

 MMsINC code: MMs02840735
Type: Neutral
Formula: C12H15Cl2NO3
SMILES:   Clc1cc(Cl)ccc1OCC(OCCN(C)C)=O
InChI:   InChI=1/C12H15Cl2NO3/c1-15(2)5-6-17-12(16)8-18-11-4-3-9(13)7-10(11)14/h3-4,7H,5-6,8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.162 g/mol  logS: -3.2099  SlogP: 2.477  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0429974  Sterimol/B1: 2.33163  Sterimol/B2: 4.35561  Sterimol/B3: 4.71106
  Sterimol/B4: 4.73957  Sterimol/L: 16.9694 
 
 Surface and Volume Properties
  Accessible surface: 532.771  Positive charged surface: 321.132  Negative charged surface: 211.639  Volume: 256.75
  Hydrophobic surface: 487.814  Hydrophilic surface: 44.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02840736
PUBCHEM-ZINC01998330