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IBS-ZINC04786039

 MMsINC code: MMs01893443
Type: Neutral
Formula: C8H17N2O5P
SMILES:   P(OCC)(OCC)(=O)\C(=N/O)\C(=O)NCC
InChI:   InChI=1/C8H17N2O5P/c1-4-9-7(11)8(10-12)16(13,14-5-2)15-6-3/h12H,4-6H2,1-3H3,(H,9,11)/b10-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.207 g/mol  logS: -0.96811  SlogP: 0.1061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992442  Sterimol/B1: 2.94724  Sterimol/B2: 4.36289  Sterimol/B3: 4.61695
  Sterimol/B4: 6.99771  Sterimol/L: 13.7481 
 
 Surface and Volume Properties
  Accessible surface: 482.544  Positive charged surface: 327.096  Negative charged surface: 155.448  Volume: 226
  Hydrophobic surface: 268.033  Hydrophilic surface: 214.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.