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CHEMDIV-ZINC06876278

 MMsINC code: MMs01051417
Type: Neutral
Formula: C16H18N2O5
SMILES:   o1nc(cc1-c1cc2OCOc2cc1)COCC(=O)NC(C)C
InChI:   InChI=1/C16H18N2O5/c1-10(2)17-16(19)8-20-7-12-6-14(23-18-12)11-3-4-13-15(5-11)22-9-21-13/h3-6,10H,7-9H2,1-2H3,(H,17,19)

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Potential Energy
Epot(MMFF94)=80.3023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.329 g/mol  logS: -3.47762  SlogP: 2.3779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191114  Sterimol/B1: 2.09049  Sterimol/B2: 2.74712  Sterimol/B3: 4.53699
  Sterimol/B4: 6.87971  Sterimol/L: 19.484 
 
 Surface and Volume Properties
  Accessible surface: 593.236  Positive charged surface: 392.449  Negative charged surface: 200.787  Volume: 294.375
  Hydrophobic surface: 409.743  Hydrophilic surface: 183.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.