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AURORAFEINCHEMIE-ZINC06780114

 MMsINC code: MMs00481768
Type: Neutral
Formula: C12H18N+
SMILES:   [NH3+]C1CCCC1Cc1ccccc1
InChI:   InChI=1/C12H17N/c13-12-8-4-7-11(12)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9,13H2/p+1/t11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.283 g/mol  logS: -1.91736  SlogP: 1.63967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170949  Sterimol/B1: 3.27445  Sterimol/B2: 3.29729  Sterimol/B3: 3.55394
  Sterimol/B4: 3.75499  Sterimol/L: 12.3582 
 
 Surface and Volume Properties
  Accessible surface: 401.664  Positive charged surface: 294.37  Negative charged surface: 107.294  Volume: 203.25
  Hydrophobic surface: 346.652  Hydrophilic surface: 55.012
 
 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


MMs00481769
AURORAFEINCHEMIE-ZINC06780114