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PUBCHEM-ZINC03733701

 MMsINC code: MMs03062460
Type: Ionized
Formula: C12H17ClN+
SMILES:   Clc1cc(ccc1)CC1[NH2+]CCC1C
InChI:   InChI=1/C12H16ClN/c1-9-5-6-14-12(9)8-10-3-2-4-11(13)7-10/h2-4,7,9,12,14H,5-6,8H2,1H3/p+1/t9-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.728 g/mol  logS: -2.6509  SlogP: 1.85427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14647  Sterimol/B1: 2.35014  Sterimol/B2: 2.9869  Sterimol/B3: 4.52692
  Sterimol/B4: 5.73231  Sterimol/L: 12.2732 
 
 Surface and Volume Properties
  Accessible surface: 434.564  Positive charged surface: 276.663  Negative charged surface: 157.901  Volume: 220.25
  Hydrophobic surface: 379.5  Hydrophilic surface: 55.064
 
 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:


MMs03062459
PUBCHEM-ZINC03733701