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MDPI-ZINC04273469

 MMsINC code: MMs02186614
Type: Neutral
Formula: C21H17NO5
SMILES:   O1c2cc(ccc2OC1)\C=C\C(=O)C=1C(=O)N(c2c(cccc2)C=1O)CC
InChI:   InChI=1/C21H17NO5/c1-2-22-15-6-4-3-5-14(15)20(24)19(21(22)25)16(23)9-7-13-8-10-17-18(11-13)27-12-26-17/h3-11,24H,2,12H2,1H3/b9-7+

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Potential Energy
Epot(MMFF94)=95.5346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.369 g/mol  logS: -4.68025  SlogP: 3.3334  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0114533  Sterimol/B1: 2.0818  Sterimol/B2: 2.56047  Sterimol/B3: 3.42559
  Sterimol/B4: 8.07678  Sterimol/L: 19.1542 
 
 Surface and Volume Properties
  Accessible surface: 591.962  Positive charged surface: 362.422  Negative charged surface: 229.54  Volume: 331.75
  Hydrophobic surface: 441.69  Hydrophilic surface: 150.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.