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CHEMDIV-ZINC06876207

 MMsINC code: MMs01051384
Type: Neutral
Formula: C16H18N2O6
SMILES:   o1nc(cc1-c1cc2OCOc2cc1)COCC(=O)NCCOC
InChI:   InChI=1/C16H18N2O6/c1-20-5-4-17-16(19)9-21-8-12-7-14(24-18-12)11-2-3-13-15(6-11)23-10-22-13/h2-3,6-7H,4-5,8-10H2,1H3,(H,17,19)

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Potential Energy
Epot(MMFF94)=89.1214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.328 g/mol  logS: -2.96584  SlogP: 1.6159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123617  Sterimol/B1: 2.45459  Sterimol/B2: 3.67318  Sterimol/B3: 3.98887
  Sterimol/B4: 5.5752  Sterimol/L: 21.3906 
 
 Surface and Volume Properties
  Accessible surface: 621.829  Positive charged surface: 453.544  Negative charged surface: 168.285  Volume: 304.625
  Hydrophobic surface: 471.366  Hydrophilic surface: 150.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.