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PUBCHEM-ZINC05012429

 MMsINC code: MMs03189355
Type: Neutral
Formula: C9H11NO7
SMILES:   O1C(C2=COC(=O)NC2=O)C(O)C(O)C1CO
InChI:   InChI=1/C9H11NO7/c11-1-4-5(12)6(13)7(17-4)3-2-16-9(15)10-8(3)14/h2,4-7,11-13H,1H2,(H,10,14,15)/t4-,5+,6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=54.5451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.187 g/mol  logS: -0.66231  SlogP: -2.3818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188255  Sterimol/B1: 2.23673  Sterimol/B2: 4.01488  Sterimol/B3: 4.35949
  Sterimol/B4: 4.75916  Sterimol/L: 12.1505 
 
 Surface and Volume Properties
  Accessible surface: 404.316  Positive charged surface: 256.774  Negative charged surface: 147.542  Volume: 194.875
  Hydrophobic surface: 135.931  Hydrophilic surface: 268.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.