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PUBCHEM-ZINC06094203

 MMsINC code: MMs03540363
Type: Neutral
Formula: C11H13N2O5PS
SMILES:   S=P1(OCc2cc([N+](=O)[O-])ccc2O1)N1CCOCC1
InChI:   InChI=1/C11H13N2O5PS/c14-13(15)10-1-2-11-9(7-10)8-17-19(20,18-11)12-3-5-16-6-4-12/h1-2,7H,3-6,8H2/t19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.274 g/mol  logS: -3.54372  SlogP: 2.3269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359479  Sterimol/B1: 2.66697  Sterimol/B2: 2.95612  Sterimol/B3: 4.67271
  Sterimol/B4: 5.62674  Sterimol/L: 15.1912 
 
 Surface and Volume Properties
  Accessible surface: 489.175  Positive charged surface: 284.155  Negative charged surface: 205.019  Volume: 251.625
  Hydrophobic surface: 317.07  Hydrophilic surface: 172.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.