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NCID-ZINC01659781

 MMsINC code: MMs02297313
Type: Neutral
Formula: C17H23NO4
SMILES:   O1C(C)(C)C1CC\C(=C\CN1C=C(C=CC1=O)C(OC)=O)\C
InChI:   InChI=1/C17H23NO4/c1-12(5-7-14-17(2,3)22-14)9-10-18-11-13(16(20)21-4)6-8-15(18)19/h6,8-9,11,14H,5,7,10H2,1-4H3/b12-9-/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=70.1224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.374 g/mol  logS: -2.86792  SlogP: 2.3456  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.16945  Sterimol/B1: 2.11456  Sterimol/B2: 2.40708  Sterimol/B3: 5.66271
  Sterimol/B4: 8.8275  Sterimol/L: 12.7411 
 
 Surface and Volume Properties
  Accessible surface: 563.469  Positive charged surface: 373.804  Negative charged surface: 189.665  Volume: 309.625
  Hydrophobic surface: 462.167  Hydrophilic surface: 101.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.