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PUBCHEM-ZINC05922297

 MMsINC code: MMs03444497
Type: Neutral
Formula: C13H21N2O5PS
SMILES:   S=P(Oc1cc(OC)ccc1[N+](=O)[O-])(OCC)NC(CC)C
InChI:   InChI=1/C13H21N2O5PS/c1-5-10(3)14-21(22,19-6-2)20-13-9-11(18-4)7-8-12(13)15(16)17/h7-10H,5-6H2,1-4H3,(H,14,22)/t10-,21-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.36 g/mol  logS: -4.28804  SlogP: 3.6313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135016  Sterimol/B1: 2.23099  Sterimol/B2: 5.2639  Sterimol/B3: 6.78487
  Sterimol/B4: 7.33562  Sterimol/L: 14.3264 
 
 Surface and Volume Properties
  Accessible surface: 565.311  Positive charged surface: 362.829  Negative charged surface: 202.481  Volume: 307
  Hydrophobic surface: 395.907  Hydrophilic surface: 169.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.