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PUBCHEM-ZINC03705431

 MMsINC code: MMs03051224
Type: Ionized
Formula: C12H20NO+
SMILES:   O(C)c1c(C)c(C)c(cc1C)C([NH3+])C
InChI:   InChI=1/C12H19NO/c1-7-6-11(10(4)13)8(2)9(3)12(7)14-5/h6,10H,13H2,1-5H3/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.298 g/mol  logS: -2.19786  SlogP: 2.01886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130689  Sterimol/B1: 2.24172  Sterimol/B2: 2.97793  Sterimol/B3: 3.72795
  Sterimol/B4: 7.55801  Sterimol/L: 12.202 
 
 Surface and Volume Properties
  Accessible surface: 427.99  Positive charged surface: 326.686  Negative charged surface: 101.304  Volume: 221
  Hydrophobic surface: 341.165  Hydrophilic surface: 86.825
 
 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:


MMs03051223
PUBCHEM-ZINC03705431