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AURORAFEINCHEMIE-ZINC03440692

 MMsINC code: MMs00456323
Type: Ionized
Formula: C12H20NO+
SMILES:   O(CC[NH3+])c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C12H19NO/c1-12(2,3)10-4-6-11(7-5-10)14-9-8-13/h4-7H,8-9,13H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.298 g/mol  logS: -3.12181  SlogP: 1.6048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675508  Sterimol/B1: 2.34891  Sterimol/B2: 3.22569  Sterimol/B3: 4.12079
  Sterimol/B4: 4.92052  Sterimol/L: 13.7035 
 
 Surface and Volume Properties
  Accessible surface: 446.966  Positive charged surface: 349.05  Negative charged surface: 97.9159  Volume: 223.25
  Hydrophobic surface: 320.071  Hydrophilic surface: 126.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00456322
AURORAFEINCHEMIE-ZINC03440692