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ACROSORGANICS-ZINC01719891

 MMsINC code: MMs00011636
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.4589 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: 0.101169  Sterimol/B1: 2.6118  Sterimol/B2: 3.51364  Sterimol/B3: 3.56979
  Sterimol/B4: 3.79865  Sterimol/L: 12.0716 
 
 Surface and Volume Properties
  Accessible surface: 365.863  Positive charged surface: 273.709  Negative charged surface: 92.1537  Volume: 154.875
  Hydrophobic surface: 121.3  Hydrophilic surface: 244.563
 
 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


MMs00011637
ACROSORGANICS-ZINC01719891