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NCID-ZINC05706485

 MMsINC code: MMs02487167
Type: Neutral
Formula: C10H16N2O6
SMILES:   O1C(CO)C(O)C(O)C1N1C=CC(O)CNC1=O
InChI:   InChI=1/C10H16N2O6/c13-4-6-7(15)8(16)9(18-6)12-2-1-5(14)3-11-10(12)17/h1-2,5-9,13-16H,3-4H2,(H,11,17)/t5-,6+,7-,8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=111.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.246 g/mol  logS: 0.7182  SlogP: -2.6748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142071  Sterimol/B1: 3.16886  Sterimol/B2: 3.34488  Sterimol/B3: 4.34711
  Sterimol/B4: 4.78668  Sterimol/L: 11.5918 
 
 Surface and Volume Properties
  Accessible surface: 430.442  Positive charged surface: 312.512  Negative charged surface: 117.93  Volume: 217.875
  Hydrophobic surface: 166.344  Hydrophilic surface: 264.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02487168
NCID-ZINC05706485