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NCID-ZINC05521646

 MMsINC code: MMs02470556
Type: Neutral
Formula: C11H16NO6+
SMILES:   O1C(CO)C(O)C(O)C1[n+]1ccc(O)c(O)c1C
InChI:   InChI=1/C11H15NO6/c1-5-8(15)6(14)2-3-12(5)11-10(17)9(16)7(4-13)18-11/h2-3,7,9-11,13,15-17H,4H2,1H3/p+1/t7-,9+,10+,11-/m0/s1

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Potential Energy
Epot(MMFF94)=110.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.25 g/mol  logS: 0.84956  SlogP: -1.59928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13587  Sterimol/B1: 1.9844  Sterimol/B2: 2.65663  Sterimol/B3: 4.85444
  Sterimol/B4: 6.6857  Sterimol/L: 12.3997 
 
 Surface and Volume Properties
  Accessible surface: 446.176  Positive charged surface: 332.46  Negative charged surface: 113.716  Volume: 224.25
  Hydrophobic surface: 211.778  Hydrophilic surface: 234.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  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


MMs02470557
NCID-ZINC05521646