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PUBCHEM-ZINC03870756

 MMsINC code: MMs03079860
Type: Ionized
Formula: C11H16N2O3
SMILES:   OC1C([NH2+]C(CO)C1[O-])c1ccc(N)cc1
InChI:   InChI=1/C11H15N2O3/c12-7-3-1-6(2-4-7)9-11(16)10(15)8(5-14)13-9/h1-4,8-11,13-14,16H,5,12H2/q-1/p+1/t8-,9-,10+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.26 g/mol  logS: -0.43461  SlogP: -1.4967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125772  Sterimol/B1: 2.14489  Sterimol/B2: 3.16378  Sterimol/B3: 4.71816
  Sterimol/B4: 5.29522  Sterimol/L: 12.7951 
 
 Surface and Volume Properties
  Accessible surface: 429.335  Positive charged surface: 300.333  Negative charged surface: 129.002  Volume: 214.375
  Hydrophobic surface: 233.292  Hydrophilic surface: 196.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03079859
PUBCHEM-ZINC03870756