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ENAMINE-ZINC02657566

 MMsINC code: MMs01280018
Type: Neutral
Formula: C16H17NO4
SMILES:   o1nc(C)c(COC(=O)\C=C\c2ccc(OC)cc2)c1C
InChI:   InChI=1/C16H17NO4/c1-11-15(12(2)21-17-11)10-20-16(18)9-6-13-4-7-14(19-3)8-5-13/h4-9H,10H2,1-3H3/b9-6+

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Potential Energy
Epot(MMFF94)=69.3817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.315 g/mol  logS: -3.36384  SlogP: 3.32304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911733  Sterimol/B1: 2.00667  Sterimol/B2: 3.08632  Sterimol/B3: 5.1808
  Sterimol/B4: 7.16075  Sterimol/L: 17.0623 
 
 Surface and Volume Properties
  Accessible surface: 558.404  Positive charged surface: 331.538  Negative charged surface: 226.866  Volume: 277.125
  Hydrophobic surface: 479.043  Hydrophilic surface: 79.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.