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NCID-ZINC05024070

 MMsINC code: MMs02429543
Type: Neutral
Formula: C17H24N2O6
SMILES:   O1C2C(OC(OC2)c2ccccc2)C(O)C(N(C(=O)NC)C)C1OC
InChI:   InChI=1/C17H24N2O6/c1-18-17(21)19(2)12-13(20)14-11(24-16(12)22-3)9-23-15(25-14)10-7-5-4-6-8-10/h4-8,11-16,20H,9H2,1-3H3,(H,18,21)/t11-,12+,13+,14+,15+,16+/m1/s1

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Potential Energy
Epot(MMFF94)=92.1499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.387 g/mol  logS: -1.6934  SlogP: 0.5681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181761  Sterimol/B1: 2.49404  Sterimol/B2: 3.99425  Sterimol/B3: 4.20755
  Sterimol/B4: 8.59053  Sterimol/L: 14.6055 
 
 Surface and Volume Properties
  Accessible surface: 533.958  Positive charged surface: 427.256  Negative charged surface: 106.702  Volume: 327.125
  Hydrophobic surface: 450.892  Hydrophilic surface: 83.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.