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AURORAFEINCHEMIE-ZINC04046498

 MMsINC code: MMs00464612
Type: Neutral
Formula: C22H20N2O6
SMILES:   O1C(N2C(CCC2=O)C(=O)Nc2ccccc2C(OCC)=O)c2c(cccc2)C1=O
InChI:   InChI=1/C22H20N2O6/c1-2-29-21(27)15-9-5-6-10-16(15)23-19(26)17-11-12-18(25)24(17)20-13-7-3-4-8-14(13)22(28)30-20/h3-10,17,20H,2,11-12H2,1H3,(H,23,26)/t17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.41 g/mol  logS: -4.77422  SlogP: 2.7575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101885  Sterimol/B1: 3.19734  Sterimol/B2: 4.73397  Sterimol/B3: 4.99625
  Sterimol/B4: 7.01019  Sterimol/L: 17.504 
 
 Surface and Volume Properties
  Accessible surface: 654.494  Positive charged surface: 400.353  Negative charged surface: 254.141  Volume: 370.125
  Hydrophobic surface: 502.381  Hydrophilic surface: 152.113
 
 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.