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PUBCHEM-ZINC06855591

 MMsINC code: MMs03875430
Type: Neutral
Formula: C20H17NO5
SMILES:   OC12C(C(OCc3ccccc3)=O)=C(NC1(O)c1c(cccc1)C2=O)C
InChI:   InChI=1/C20H17NO5/c1-12-16(18(23)26-11-13-7-3-2-4-8-13)19(24)17(22)14-9-5-6-10-15(14)20(19,25)21-12/h2-10,21,24-25H,11H2,1H3/t19-,20+/m0/s1

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Potential Energy
Epot(MMFF94)=98.6178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.358 g/mol  logS: -4.14324  SlogP: 1.9576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107428  Sterimol/B1: 2.16722  Sterimol/B2: 2.52091  Sterimol/B3: 5.37526
  Sterimol/B4: 8.85557  Sterimol/L: 15.5364 
 
 Surface and Volume Properties
  Accessible surface: 575.199  Positive charged surface: 326.851  Negative charged surface: 248.348  Volume: 321.25
  Hydrophobic surface: 439.733  Hydrophilic surface: 135.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.