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FDA-ZINC00897007

 MMsINC code: MMs01725339
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4145 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: 0.0331301  Sterimol/B1: 2.16924  Sterimol/B2: 2.97718  Sterimol/B3: 3.79468
  Sterimol/B4: 4.54338  Sterimol/L: 16.4048 
 
 Surface and Volume Properties
  Accessible surface: 493.328  Positive charged surface: 347.388  Negative charged surface: 145.941  Volume: 233.75
  Hydrophobic surface: 349.404  Hydrophilic surface: 143.924
 
 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:


MMs01725338
FDA-ZINC00897007