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FDA-ZINC00002281

 MMsINC code: MMs01724956
Type: Ionized
Formula: C12H20NO3+
SMILES:   Oc1cc(cc(O)c1)C(O)C[NH2+]C(C)(C)C
InChI:   InChI=1/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.296 g/mol  logS: -1.15618  SlogP: 0.5886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102139  Sterimol/B1: 2.83844  Sterimol/B2: 3.35253  Sterimol/B3: 4.28092
  Sterimol/B4: 5.45957  Sterimol/L: 13.8637 
 
 Surface and Volume Properties
  Accessible surface: 465.843  Positive charged surface: 322.696  Negative charged surface: 143.147  Volume: 235.75
  Hydrophobic surface: 271.15  Hydrophilic surface: 194.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01724955
FDA-ZINC00002281