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PUBCHEM-ZINC02016763

 MMsINC code: MMs02852679
Type: Ionized
Formula: C12H20NO+
SMILES:   OC(Cc1ccccc1)C[NH2+]C(C)C
InChI:   InChI=1/C12H19NO/c1-10(2)13-9-12(14)8-11-6-4-3-5-7-11/h3-7,10,12-14H,8-9H2,1-2H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.298 g/mol  logS: -1.61434  SlogP: 0.56177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696494  Sterimol/B1: 2.5102  Sterimol/B2: 3.15923  Sterimol/B3: 3.44181
  Sterimol/B4: 4.7872  Sterimol/L: 14.498 
 
 Surface and Volume Properties
  Accessible surface: 452.133  Positive charged surface: 314.043  Negative charged surface: 138.09  Volume: 220.75
  Hydrophobic surface: 367.918  Hydrophilic surface: 84.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02852678
PUBCHEM-ZINC02016763