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CHEMBRIDGE-ZINC05019670

 MMsINC code: MMs00827685
Type: Ionized
Formula: C12H18NO+
SMILES:   O=C(C([NH3+])C)c1c(cc(cc1C)C)C
InChI:   InChI=1/C12H17NO/c1-7-5-8(2)11(9(3)6-7)12(14)10(4)13/h5-6,10H,13H2,1-4H3/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.282 g/mol  logS: -3.10573  SlogP: 1.42496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140813  Sterimol/B1: 3.37709  Sterimol/B2: 4.08743  Sterimol/B3: 4.76914
  Sterimol/B4: 4.90812  Sterimol/L: 12.1377 
 
 Surface and Volume Properties
  Accessible surface: 417.443  Positive charged surface: 279.876  Negative charged surface: 137.568  Volume: 212.5
  Hydrophobic surface: 314.965  Hydrophilic surface: 102.478
 
 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:


MMs00827684
CHEMBRIDGE-ZINC05019670