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IBS-ZINC06645475

 MMsINC code: MMs01958904
Type: Neutral
Formula: C12H19ClN+
SMILES:   Clc1ccc(cc1)C(C(C)C)CC[NH3+]
InChI:   InChI=1/C12H18ClN/c1-9(2)12(7-8-14)10-3-5-11(13)6-4-10/h3-6,9,12H,7-8,14H2,1-2H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.744 g/mol  logS: -3.5686  SlogP: 2.7116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239368  Sterimol/B1: 2.50739  Sterimol/B2: 3.17753  Sterimol/B3: 4.24688
  Sterimol/B4: 6.51733  Sterimol/L: 13.3422 
 
 Surface and Volume Properties
  Accessible surface: 445.583  Positive charged surface: 293.722  Negative charged surface: 151.861  Volume: 229.125
  Hydrophobic surface: 333.649  Hydrophilic surface: 111.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs01958905
IBS-ZINC06645475