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ACROSORGANICS-ZINC01532890

 MMsINC code: MMs00009100
Type: Neutral
Formula: C6H14N2O3
SMILES:   OC(CCC(N)C(O)=O)CN
InChI:   InChI=1/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4-,5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.189 g/mol  logS: 0.8299  SlogP: -1.5019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0975921  Sterimol/B1: 2.62778  Sterimol/B2: 3.47345  Sterimol/B3: 3.63883
  Sterimol/B4: 3.84904  Sterimol/L: 12.0473 
 
 Surface and Volume Properties
  Accessible surface: 365.668  Positive charged surface: 265.754  Negative charged surface: 99.9142  Volume: 154.375
  Hydrophobic surface: 114.808  Hydrophilic surface: 250.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules


MMs00009101
ACROSORGANICS-ZINC01532890