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TIMTEC-ZINC00390894

 MMsINC code: MMs03946190
Type: Neutral
Formula: C11H11Cl2N2O+
SMILES:   Clc1cc(Cl)ccc1C(O)C[n+]1cc[nH]c1
InChI:   InChI=1/C11H10Cl2N2O/c12-8-1-2-9(10(13)5-8)11(16)6-15-4-3-14-7-15/h1-5,7,11,16H,6H2/p+1/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=59.4258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.128 g/mol  logS: -2.89266  SlogP: 2.7045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367347  Sterimol/B1: 2.52123  Sterimol/B2: 2.71033  Sterimol/B3: 3.10716
  Sterimol/B4: 5.81496  Sterimol/L: 14.571 
 
 Surface and Volume Properties
  Accessible surface: 437.619  Positive charged surface: 252.434  Negative charged surface: 185.185  Volume: 223.25
  Hydrophobic surface: 302.339  Hydrophilic surface: 135.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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: no related molecules available.