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PUBCHEM-ZINC00478784

 MMsINC code: MMs02688966
Type: Neutral
Formula: C18H21NO4
SMILES:   Oc1ccccc1\C=C\1/C(C(OC)=O)=C(N(CC(C)C)C/1=O)C
InChI:   InChI=1/C18H21NO4/c1-11(2)10-19-12(3)16(18(22)23-4)14(17(19)21)9-13-7-5-6-8-15(13)20/h5-9,11,20H,10H2,1-4H3/b14-9-

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Potential Energy
Epot(MMFF94)=102.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.369 g/mol  logS: -3.45456  SlogP: 2.7208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963583  Sterimol/B1: 2.67192  Sterimol/B2: 4.39631  Sterimol/B3: 4.99374
  Sterimol/B4: 7.22713  Sterimol/L: 13.4628 
 
 Surface and Volume Properties
  Accessible surface: 560.014  Positive charged surface: 383.325  Negative charged surface: 176.689  Volume: 309.375
  Hydrophobic surface: 432.005  Hydrophilic surface: 128.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.