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CHEMDIV-ZINC06876215

 MMsINC code: MMs01051387
Type: Neutral
Formula: C17H18N2O6
SMILES:   o1nc(cc1-c1cc2OCOc2cc1)COCC(=O)N1CCOCC1
InChI:   InChI=1/C17H18N2O6/c20-17(19-3-5-21-6-4-19)10-22-9-13-8-15(25-18-13)12-1-2-14-16(7-12)24-11-23-14/h1-2,7-8H,3-6,9-11H2

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Potential Energy
Epot(MMFF94)=107.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.339 g/mol  logS: -3.00869  SlogP: 1.7121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148178  Sterimol/B1: 3.05447  Sterimol/B2: 3.05647  Sterimol/B3: 3.39921
  Sterimol/B4: 6.01584  Sterimol/L: 19.7927 
 
 Surface and Volume Properties
  Accessible surface: 598.236  Positive charged surface: 424.719  Negative charged surface: 173.517  Volume: 309.125
  Hydrophobic surface: 458.198  Hydrophilic surface: 140.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.