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ASINEX-ZINC02751182

 MMsINC code: MMs00277495
Type: Neutral
Formula: C22H22N2O5
SMILES:   O=C1c2c(N(CC(OC(CC)C(=O)NC(C)c3ccccc3)=O)C1=O)cccc2
InChI:   InChI=1/C22H22N2O5/c1-3-18(21(27)23-14(2)15-9-5-4-6-10-15)29-19(25)13-24-17-12-8-7-11-16(17)20(26)22(24)28/h4-12,14,18H,3,13H2,1-2H3,(H,23,27)/t14-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.427 g/mol  logS: -5.13956  SlogP: 2.5106  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0795676  Sterimol/B1: 2.472  Sterimol/B2: 3.14551  Sterimol/B3: 5.22412
  Sterimol/B4: 8.35423  Sterimol/L: 17.8181 
 
 Surface and Volume Properties
  Accessible surface: 674.616  Positive charged surface: 379  Negative charged surface: 295.616  Volume: 371.125
  Hydrophobic surface: 489.894  Hydrophilic surface: 184.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.