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PUBCHEM-ZINC06091173

 MMsINC code: MMs03537153
Type: Ionized
Formula: C10H13N2O3+
SMILES:   Oc1c2c([nH]cc2CC[NH3+])c(O)cc1O
InChI:   InChI=1/C10H12N2O3/c11-2-1-5-4-12-9-6(13)3-7(14)10(15)8(5)9/h3-4,12-15H,1-2,11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.5722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.225 g/mol  logS: -0.29093  SlogP: 0.06907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477268  Sterimol/B1: 2.74489  Sterimol/B2: 3.04743  Sterimol/B3: 4.03857
  Sterimol/B4: 5.39323  Sterimol/L: 11.9789 
 
 Surface and Volume Properties
  Accessible surface: 399.934  Positive charged surface: 301.193  Negative charged surface: 94.5362  Volume: 192.5
  Hydrophobic surface: 161.942  Hydrophilic surface: 237.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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:


MMs03537152
PUBCHEM-ZINC06091173