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PUBCHEM-ZINC03705469

 MMsINC code: MMs03051280
Type: Ionized
Formula: C12H20NO+
SMILES:   O(C)c1ccc(cc1C(C)C)C([NH3+])C
InChI:   InChI=1/C12H19NO/c1-8(2)11-7-10(9(3)13)5-6-12(11)14-4/h5-9H,13H2,1-4H3/p+1/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.298 g/mol  logS: -2.59391  SlogP: 2.217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16045  Sterimol/B1: 2.15602  Sterimol/B2: 2.41877  Sterimol/B3: 4.87191
  Sterimol/B4: 7.09956  Sterimol/L: 11.5171 
 
 Surface and Volume Properties
  Accessible surface: 448.877  Positive charged surface: 360.572  Negative charged surface: 88.3053  Volume: 220.75
  Hydrophobic surface: 328.823  Hydrophilic surface: 120.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03051279
PUBCHEM-ZINC03705469