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IBS-ZINC04852400

 MMsINC code: MMs01901388
Type: Neutral
Formula: C20H21NO4
SMILES:   O1C23C(C(C1C=C2)C(O)=O)C(=O)N(C3CC(C)=C)c1ccc(cc1)C
InChI:   InChI=1/C20H21NO4/c1-11(2)10-15-20-9-8-14(25-20)16(19(23)24)17(20)18(22)21(15)13-6-4-12(3)5-7-13/h4-9,14-17H,1,10H2,2-3H3,(H,23,24)/t14-,15+,16-,17+,20-/m1/s1

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Potential Energy
Epot(MMFF94)=122.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.391 g/mol  logS: -3.58068  SlogP: 2.70082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760865  Sterimol/B1: 3.06978  Sterimol/B2: 3.87622  Sterimol/B3: 6.34578
  Sterimol/B4: 6.40734  Sterimol/L: 14.6153 
 
 Surface and Volume Properties
  Accessible surface: 547.584  Positive charged surface: 332.06  Negative charged surface: 215.525  Volume: 319.375
  Hydrophobic surface: 391.092  Hydrophilic surface: 156.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs01901389
IBS-ZINC04852400