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PUBCHEM-ZINC06487696

 MMsINC code: MMs03762542
Type: Neutral
Formula: C11H17NO6
SMILES:   O1C(CO)C(O)C(O)C1N1C=CC(O)C(=O)C1C
InChI:   InChI=1/C11H17NO6/c1-5-8(15)6(14)2-3-12(5)11-10(17)9(16)7(4-13)18-11/h2-3,5-7,9-11,13-14,16-17H,4H2,1H3/t5-,6-,7+,9-,10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=102.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.258 g/mol  logS: 0.06955  SlogP: -2.4268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149415  Sterimol/B1: 1.969  Sterimol/B2: 3.05398  Sterimol/B3: 4.94403
  Sterimol/B4: 5.23725  Sterimol/L: 12.2786 
 
 Surface and Volume Properties
  Accessible surface: 446.861  Positive charged surface: 326.534  Negative charged surface: 120.328  Volume: 229.25
  Hydrophobic surface: 209.242  Hydrophilic surface: 237.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.