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NCID-ZINC01737362

 MMsINC code: MMs02358334
Type: Neutral
Formula: C9H12NO4PS
SMILES:   S=P(Oc1ccc([N+](=O)[O-])cc1)(OCC)C
InChI:   InChI=1/C9H12NO4PS/c1-3-13-15(2,16)14-9-6-4-8(5-7-9)10(11)12/h4-7H,3H2,1-2H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=59.9932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.238 g/mol  logS: -3.68418  SlogP: 2.9494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440044  Sterimol/B1: 2.57188  Sterimol/B2: 3.1574  Sterimol/B3: 4.25188
  Sterimol/B4: 4.49052  Sterimol/L: 15.1194 
 
 Surface and Volume Properties
  Accessible surface: 450.044  Positive charged surface: 218.112  Negative charged surface: 231.932  Volume: 221
  Hydrophobic surface: 263.031  Hydrophilic surface: 187.013
 
 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.