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PUBCHEM-ZINC06380484

 MMsINC code: MMs03694417
Type: Neutral
Formula: C10H13Cl2N
SMILES:   Clc1cc(ccc1Cl)CNCCC
InChI:   InChI=1/C10H13Cl2N/c1-2-5-13-7-8-3-4-9(11)10(12)6-8/h3-4,6,13H,2,5,7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.127 g/mol  logS: -3.12294  SlogP: 3.7594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677518  Sterimol/B1: 2.84346  Sterimol/B2: 3.48038  Sterimol/B3: 3.73736
  Sterimol/B4: 4.65199  Sterimol/L: 14.5651 
 
 Surface and Volume Properties
  Accessible surface: 435.581  Positive charged surface: 232.48  Negative charged surface: 203.101  Volume: 206.25
  Hydrophobic surface: 391.309  Hydrophilic surface: 44.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs03694418
PUBCHEM-ZINC06380484