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ENAMINE-ZINC03564103

 MMsINC code: MMs01510422
Type: Neutral
Formula: C17H18N2O5
SMILES:   o1nc(C)c(C(OC(C(=O)Nc2ccc(cc2)C(=O)C)C)=O)c1C
InChI:   InChI=1/C17H18N2O5/c1-9-15(11(3)24-19-9)17(22)23-12(4)16(21)18-14-7-5-13(6-8-14)10(2)20/h5-8,12H,1-4H3,(H,18,21)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=96.7233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.34 g/mol  logS: -3.67565  SlogP: 2.67804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437538  Sterimol/B1: 2.42764  Sterimol/B2: 3.83165  Sterimol/B3: 4.94484
  Sterimol/B4: 6.47067  Sterimol/L: 17.4995 
 
 Surface and Volume Properties
  Accessible surface: 597.626  Positive charged surface: 313.621  Negative charged surface: 284.005  Volume: 306.75
  Hydrophobic surface: 446.417  Hydrophilic surface: 151.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.