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PUBCHEM-ZINC05996518

 MMsINC code: MMs03480542
Type: Ionized
Formula: C8H18N2O4
SMILES:   OC1C([NH2+]C)C([O-])C([NH2+]C)C([O-])C1O
InChI:   InChI=1/C8H16N2O4/c1-9-3-5(11)4(10-2)7(13)8(14)6(3)12/h3-10,12,14H,1-2H3/q-2/p+2/t3-,4+,5-,6+,7-,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.758382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.242 g/mol  logS: 1.44264  SlogP: -4.5564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114609  Sterimol/B1: 2.47884  Sterimol/B2: 3.44934  Sterimol/B3: 3.48334
  Sterimol/B4: 5.9821  Sterimol/L: 11.5694 
 
 Surface and Volume Properties
  Accessible surface: 390.064  Positive charged surface: 311.908  Negative charged surface: 78.1565  Volume: 192.125
  Hydrophobic surface: 177.808  Hydrophilic surface: 212.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 2
  Chiral centers: 6
 
 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:


MMs03480541
PUBCHEM-ZINC05996518