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ASINEX-ZINC04478342

 MMsINC code: MMs00340373
Type: Neutral
Formula: C13H17NO6
SMILES:   O1C(Nc2ccc(cc2)C(=O)C)C(O)C(O)C(O)C1O
InChI:   InChI=1/C13H17NO6/c1-6(15)7-2-4-8(5-3-7)14-12-10(17)9(16)11(18)13(19)20-12/h2-5,9-14,16-19H,1H3/t9-,10-,11-,12-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=90.6181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.28 g/mol  logS: -0.73639  SlogP: -0.9415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656018  Sterimol/B1: 3.24084  Sterimol/B2: 3.33426  Sterimol/B3: 4.12236
  Sterimol/B4: 4.47576  Sterimol/L: 15.3692 
 
 Surface and Volume Properties
  Accessible surface: 491.951  Positive charged surface: 309.602  Negative charged surface: 182.348  Volume: 251.75
  Hydrophobic surface: 254.617  Hydrophilic surface: 237.334
 
 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: no related molecules available.