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APOLLO-ZINC02529101

 MMsINC code: MMs00052925
Type: Neutral
Formula: C10H12ClN
SMILES:   Clc1ccc(cc1)C1CCNC1
InChI:   InChI=1/C10H12ClN/c11-10-3-1-8(2-4-10)9-5-6-12-7-9/h1-4,9,12H,5-7H2/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.666 g/mol  logS: -2.14631  SlogP: 2.4169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140729  Sterimol/B1: 2.52301  Sterimol/B2: 3.13779  Sterimol/B3: 3.64295
  Sterimol/B4: 5.18208  Sterimol/L: 12.0733 
 
 Surface and Volume Properties
  Accessible surface: 374.256  Positive charged surface: 226.132  Negative charged surface: 148.124  Volume: 179.875
  Hydrophobic surface: 340.439  Hydrophilic surface: 33.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00052926
APOLLO-ZINC02529101