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ENAMINE-ZINC03199848

 MMsINC code: MMs01303942
Type: Neutral
Formula: C9H11NO6S
SMILES:   S(OCCOc1cc([N+](=O)[O-])ccc1)(=O)(=O)C
InChI:   InChI=1/C9H11NO6S/c1-17(13,14)16-6-5-15-9-4-2-3-8(7-9)10(11)12/h2-4,7H,5-6H2,1H3

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Potential Energy
Epot(MMFF94)=61.9761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.254 g/mol  logS: -2.59122  SlogP: 0.9498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364091  Sterimol/B1: 2.46831  Sterimol/B2: 3.46133  Sterimol/B3: 4.29223
  Sterimol/B4: 5.51158  Sterimol/L: 14.1522 
 
 Surface and Volume Properties
  Accessible surface: 455.159  Positive charged surface: 210.869  Negative charged surface: 244.29  Volume: 208.75
  Hydrophobic surface: 285.982  Hydrophilic surface: 169.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.