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PUBCHEM-ZINC05459598

 MMsINC code: MMs03276140
Type: Ionized
Formula: C13H17N2O2+
SMILES:   O(C(=O)CC)c1cc2c([nH]cc2CC[NH3+])cc1
InChI:   InChI=1/C13H16N2O2/c1-2-13(16)17-10-3-4-12-11(7-10)9(5-6-14)8-15-12/h3-4,7-8,15H,2,5-6,14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.291 g/mol  logS: -1.93207  SlogP: 1.26767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439486  Sterimol/B1: 2.57845  Sterimol/B2: 3.27282  Sterimol/B3: 3.58395
  Sterimol/B4: 7.43393  Sterimol/L: 13.4654 
 
 Surface and Volume Properties
  Accessible surface: 488.039  Positive charged surface: 352.933  Negative charged surface: 130.456  Volume: 236.5
  Hydrophobic surface: 303.832  Hydrophilic surface: 184.207
 
 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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Parent related molecule:


MMs03276139
PUBCHEM-ZINC05459598