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PUBCHEM-ZINC03622098

 MMsINC code: MMs03024540
Type: Ionized
Formula: C10H15ClN+
SMILES:   Clc1cc(ccc1)C(C([NH3+])C)C
InChI:   InChI=1/C10H14ClN/c1-7(8(2)12)9-4-3-5-10(11)6-9/h3-8H,12H2,1-2H3/p+1/t7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.6555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.69 g/mol  logS: -2.35015  SlogP: 2.0739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23348  Sterimol/B1: 2.00925  Sterimol/B2: 2.88266  Sterimol/B3: 5.28101
  Sterimol/B4: 5.67483  Sterimol/L: 11.0572 
 
 Surface and Volume Properties
  Accessible surface: 395.933  Positive charged surface: 240.455  Negative charged surface: 155.477  Volume: 194.125
  Hydrophobic surface: 303.486  Hydrophilic surface: 92.447
 
 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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Parent related molecule:


MMs03024539
PUBCHEM-ZINC03622098