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NCID-ZINC05521651

 MMsINC code: MMs02470560
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)=126.518 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: 0.266068  Sterimol/B1: 1.969  Sterimol/B2: 4.63552  Sterimol/B3: 4.66735
  Sterimol/B4: 6.76525  Sterimol/L: 11.698 
 
 Surface and Volume Properties
  Accessible surface: 444.197  Positive charged surface: 314.495  Negative charged surface: 129.702  Volume: 221.375
  Hydrophobic surface: 205.968  Hydrophilic surface: 238.229
 
 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


MMs02470561
NCID-ZINC05521651