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PUBCHEM-ZINC06018838

 MMsINC code: MMs03494404
Type: Ionized
Formula: C12H17N2O2+
SMILES:   O(C)c1cc2c([nH]cc2C(C[NH3+])CO)cc1
InChI:   InChI=1/C12H16N2O2/c1-16-9-2-3-12-10(4-9)11(6-14-12)8(5-13)7-15/h2-4,6,8,14-15H,5,7,13H2,1H3/p+1/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.28 g/mol  logS: -1.09918  SlogP: 0.4943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165059  Sterimol/B1: 2.48478  Sterimol/B2: 3.65108  Sterimol/B3: 4.57324
  Sterimol/B4: 6.41733  Sterimol/L: 12.4407 
 
 Surface and Volume Properties
  Accessible surface: 452.613  Positive charged surface: 354.976  Negative charged surface: 94.373  Volume: 225
  Hydrophobic surface: 289.372  Hydrophilic surface: 163.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03494403
PUBCHEM-ZINC06018838