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PUBCHEM-ZINC03677072

 MMsINC code: MMs03039187
Type: Neutral
Formula: C10H11Cl2NO2
SMILES:   Clc1cc(ccc1Cl)C(N)(CC)C(O)=O
InChI:   InChI=1/C10H11Cl2NO2/c1-2-10(13,9(14)15)6-3-4-7(11)8(12)5-6/h3-5H,2,13H2,1H3,(H,14,15)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.109 g/mol  logS: -3.0432  SlogP: 2.9535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195761  Sterimol/B1: 2.83031  Sterimol/B2: 3.9797  Sterimol/B3: 4.35731
  Sterimol/B4: 4.73981  Sterimol/L: 12.1627 
 
 Surface and Volume Properties
  Accessible surface: 416.089  Positive charged surface: 185.015  Negative charged surface: 231.074  Volume: 210.125
  Hydrophobic surface: 281.511  Hydrophilic surface: 134.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03039188
PUBCHEM-ZINC03677072