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ENAMINE-ZINC05391358

 MMsINC code: MMs01608851
Type: Neutral
Formula: C16H17NO5
SMILES:   o1nc(CC)c(C(OCC(=O)c2ccc(OC)cc2)=O)c1C
InChI:   InChI=1/C16H17NO5/c1-4-13-15(10(2)22-17-13)16(19)21-9-14(18)11-5-7-12(20-3)8-6-11/h5-8H,4,9H2,1-3H3

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Potential Energy
Epot(MMFF94)=78.7947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.314 g/mol  logS: -3.39114  SlogP: 2.59369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741542  Sterimol/B1: 2.49462  Sterimol/B2: 3.7862  Sterimol/B3: 4.06803
  Sterimol/B4: 7.93582  Sterimol/L: 17.2967 
 
 Surface and Volume Properties
  Accessible surface: 566.538  Positive charged surface: 343.077  Negative charged surface: 223.461  Volume: 284.625
  Hydrophobic surface: 445.472  Hydrophilic surface: 121.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.