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IFLAB-ZINC01792052

 MMsINC code: MMs01986505
Type: Neutral
Formula: C23H21N3O5
SMILES:   O1c2c(cc(cc2)C)/C(=N\C(Cc2nc[nH]c2)C(O)=O)/C=C1c1cc(OC)c(O)c
c1
InChI:   InChI=1/C23H21N3O5/c1-13-3-6-20-16(7-13)17(26-18(23(28)29)9-15-11-24-12-25-15)10-21(31-20)14-4-5-19(27)22(8-14)30-2/h3-8,10-12,18,27H,9H2,1-2H3,(H,24,25)(H,28,29)/b26-17+/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=128.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.437 g/mol  logS: -5.38796  SlogP: 3.35079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20053  Sterimol/B1: 2.51039  Sterimol/B2: 4.78469  Sterimol/B3: 5.90759
  Sterimol/B4: 10.1349  Sterimol/L: 14.2284 
 
 Surface and Volume Properties
  Accessible surface: 697.082  Positive charged surface: 472.533  Negative charged surface: 224.549  Volume: 386.25
  Hydrophobic surface: 490.861  Hydrophilic surface: 206.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.