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PUBCHEM-ZINC03639049

 MMsINC code: MMs03030638
Type: Neutral
Formula: C10H13Cl2N
SMILES:   Clc1ccc(cc1)C(Cl)CN(C)C
InChI:   InChI=1/C10H13Cl2N/c1-13(2)7-10(12)8-3-5-9(11)6-4-8/h3-6,10H,7H2,1-2H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.127 g/mol  logS: -2.7559  SlogP: 3.277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772448  Sterimol/B1: 2.553  Sterimol/B2: 2.62189  Sterimol/B3: 4.82649
  Sterimol/B4: 5.02838  Sterimol/L: 13.4907 
 
 Surface and Volume Properties
  Accessible surface: 421.257  Positive charged surface: 237.037  Negative charged surface: 184.22  Volume: 206.75
  Hydrophobic surface: 365.37  Hydrophilic surface: 55.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs03030639
PUBCHEM-ZINC03639049