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PUBCHEM-ZINC05438300

MMsINC code: MMs03269354

Type: Ionized
Formula: C12H15N2O2+
SMILES:   O(C(=O)C)c1cc2c([nH]cc2CC[NH3+])cc1
InChI:   InChI=1/C12H14N2O2/c1-8(15)16-10-2-3-12-11(6-10)9(4-5-13)7-14-12/h2-3,6-7,14H,4-5,13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=31.1804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.264 g/mol  logS: -1.7303  SlogP: 0.87757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482315  Sterimol/B1: 2.57064  Sterimol/B2: 2.88307  Sterimol/B3: 2.89762
  Sterimol/B4: 7.39414  Sterimol/L: 12.4735 
 
 Surface and Volume Properties
  Accessible surface: 459.989  Positive charged surface: 320.646  Negative charged surface: 134.247  Volume: 219.5
  Hydrophobic surface: 291.617  Hydrophilic surface: 168.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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MMs03269353
PUBCHEM-ZINC05438300