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ENAMINE-ZINC04987866

 MMsINC code: MMs01572857
Type: Neutral
Formula: C22H21NO4
SMILES:   o1nc(C)c(COC(=O)c2ccccc2C(=O)c2cc(ccc2C)C)c1C
InChI:   InChI=1/C22H21NO4/c1-13-9-10-14(2)19(11-13)21(24)17-7-5-6-8-18(17)22(25)26-12-20-15(3)23-27-16(20)4/h5-11H,12H2,1-4H3

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Potential Energy
Epot(MMFF94)=107.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.413 g/mol  logS: -5.82829  SlogP: 4.76268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266533  Sterimol/B1: 2.2536  Sterimol/B2: 2.56432  Sterimol/B3: 7.20086
  Sterimol/B4: 8.66562  Sterimol/L: 14.2862 
 
 Surface and Volume Properties
  Accessible surface: 626.6  Positive charged surface: 352.102  Negative charged surface: 274.499  Volume: 354.375
  Hydrophobic surface: 563.544  Hydrophilic surface: 63.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.