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AURORAFEINCHEMIE-ZINC04072694

 MMsINC code: MMs00466108
Type: Neutral
Formula: C9H11ClN+
SMILES:   ClC1Cc2c(cccc2)C1[NH3+]
InChI:   InChI=1/C9H10ClN/c10-8-5-6-3-1-2-4-7(6)9(8)11/h1-4,8-9H,5,11H2/p+1/t8-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.647 g/mol  logS: -1.97456  SlogP: 1.64847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171949  Sterimol/B1: 2.80692  Sterimol/B2: 3.91263  Sterimol/B3: 4.20396
  Sterimol/B4: 4.46714  Sterimol/L: 9.60608 
 
 Surface and Volume Properties
  Accessible surface: 354.294  Positive charged surface: 207.826  Negative charged surface: 146.468  Volume: 163.5
  Hydrophobic surface: 226.263  Hydrophilic surface: 128.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs00466109
AURORAFEINCHEMIE-ZINC04072694