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FDA-ZINC02000969

 MMsINC code: MMs01725722
Type: Ionized
Formula: C12H20NO3+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1ccc(O)cc1
InChI:   InChI=1/C12H19NO3/c1-9(2)13-7-11(15)8-16-12-5-3-10(14)4-6-12/h3-6,9,11,13-15H,7-8H2,1-2H3/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.296 g/mol  logS: -1.26774  SlogP: 0.1037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391659  Sterimol/B1: 3.15332  Sterimol/B2: 3.36469  Sterimol/B3: 3.62325
  Sterimol/B4: 4.29677  Sterimol/L: 16.7187 
 
 Surface and Volume Properties
  Accessible surface: 487.544  Positive charged surface: 345.214  Negative charged surface: 142.33  Volume: 235.875
  Hydrophobic surface: 343.836  Hydrophilic surface: 143.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01725721
FDA-ZINC02000969