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PUBCHEM-ZINC05650889

 MMsINC code: MMs03337188
Type: Neutral
Formula: C11H16NO4PS
SMILES:   S=P(Oc1ccc([N+](=O)[O-])cc1)(OCC)C(C)C
InChI:   InChI=1/C11H16NO4PS/c1-4-15-17(18,9(2)3)16-11-7-5-10(6-8-11)12(13)14/h5-9H,4H2,1-3H3/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.292 g/mol  logS: -4.3386  SlogP: 3.728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088864  Sterimol/B1: 2.4409  Sterimol/B2: 2.79847  Sterimol/B3: 4.25755
  Sterimol/B4: 6.41166  Sterimol/L: 14.8455 
 
 Surface and Volume Properties
  Accessible surface: 482.511  Positive charged surface: 241.08  Negative charged surface: 241.431  Volume: 254
  Hydrophobic surface: 287.065  Hydrophilic surface: 195.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.