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FDA-ZINC00896695

 MMsINC code: MMs01725305
Type: Ionized
Formula: C4H12NO3+
SMILES:   OCC([NH3+])(CO)CO
InChI:   InChI=1/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.144 g/mol  logS: 1.35011  SlogP: -3.056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.475936  Sterimol/B1: 2.23883  Sterimol/B2: 2.94697  Sterimol/B3: 3.93346
  Sterimol/B4: 4.87017  Sterimol/L: 8.99869 
 
 Surface and Volume Properties
  Accessible surface: 294.646  Positive charged surface: 256.459  Negative charged surface: 38.187  Volume: 118.125
  Hydrophobic surface: 109.783  Hydrophilic surface: 184.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs01725304
FDA-ZINC00896695