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PUBCHEM-ZINC02002796

 MMsINC code: MMs02844576
Type: Ionized
Formula: C11H15N2O2+
SMILES:   Oc1c2c([nH]cc2CCC[NH3+])c(O)cc1
InChI:   InChI=1/C11H14N2O2/c12-5-1-2-7-6-13-11-9(15)4-3-8(14)10(7)11/h3-4,6,13-15H,1-2,5,12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.3477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.253 g/mol  logS: -0.85465  SlogP: 0.75357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673466  Sterimol/B1: 2.56523  Sterimol/B2: 3.07308  Sterimol/B3: 3.09657
  Sterimol/B4: 6.71672  Sterimol/L: 13.3028 
 
 Surface and Volume Properties
  Accessible surface: 422.927  Positive charged surface: 321.365  Negative charged surface: 97.281  Volume: 206.125
  Hydrophobic surface: 220.495  Hydrophilic surface: 202.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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:


MMs02844575
PUBCHEM-ZINC02002796