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IBS-ZINC02208537

 MMsINC code: MMs01803330
Type: Ionized
Formula: C20H20NO4-
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)/p-1/t14-,15-,16+,17+,20-/m0/s1

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Potential Energy
Epot(MMFF94)=81.5932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.383 g/mol  logS: -3.84113  SlogP: 1.36612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118458  Sterimol/B1: 2.81862  Sterimol/B2: 3.11024  Sterimol/B3: 4.54675
  Sterimol/B4: 7.43116  Sterimol/L: 15.1522 
 
 Surface and Volume Properties
  Accessible surface: 555.173  Positive charged surface: 311.686  Negative charged surface: 243.487  Volume: 326.875
  Hydrophobic surface: 378.059  Hydrophilic surface: 177.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01803329
IBS-ZINC02208537