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PUBCHEM-ZINC02018620

 MMsINC code: MMs02854243
Type: Neutral
Formula: C9H9NO5
SMILES:   O1c2cc(OC)ccc2N(O)C(=O)C1O
InChI:   InChI=1/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h2-4,9,12-13H,1H3/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=78.3343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.173 g/mol  logS: -1.31815  SlogP: 0.1282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041258  Sterimol/B1: 2.68785  Sterimol/B2: 2.98363  Sterimol/B3: 3.66261
  Sterimol/B4: 4.52557  Sterimol/L: 12.5192 
 
 Surface and Volume Properties
  Accessible surface: 388.156  Positive charged surface: 250.734  Negative charged surface: 137.422  Volume: 176.625
  Hydrophobic surface: 222.702  Hydrophilic surface: 165.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.