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PUBCHEM-ZINC06360461

 MMsINC code: MMs03686163
Type: Neutral
Formula: C6H14N2O3
SMILES:   O(CCC(N)C(O)=O)CCN
InChI:   InChI=1/C6H14N2O3/c7-2-4-11-3-1-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.189 g/mol  logS: 0.68649  SlogP: -1.2363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951394  Sterimol/B1: 2.95119  Sterimol/B2: 3.12455  Sterimol/B3: 3.39083
  Sterimol/B4: 4.0755  Sterimol/L: 12.155 
 
 Surface and Volume Properties
  Accessible surface: 381.807  Positive charged surface: 296.606  Negative charged surface: 85.2008  Volume: 157.25
  Hydrophobic surface: 168.113  Hydrophilic surface: 213.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03686164
PUBCHEM-ZINC06360461