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AURORAFEINCHEMIE-ZINC04046854

 MMsINC code: MMs00464698
Type: Neutral
Formula: C21H20N2O4
SMILES:   O1C(N2C(CCC2=O)C(=O)Nc2cc(ccc2C)C)c2c(cccc2)C1=O
InChI:   InChI=1/C21H20N2O4/c1-12-7-8-13(2)16(11-12)22-19(25)17-9-10-18(24)23(17)20-14-5-3-4-6-15(14)21(26)27-20/h3-8,11,17,20H,9-10H2,1-2H3,(H,22,25)/t17-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.401 g/mol  logS: -4.69967  SlogP: 3.19764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130458  Sterimol/B1: 2.12258  Sterimol/B2: 3.35324  Sterimol/B3: 5.52677
  Sterimol/B4: 8.52206  Sterimol/L: 15.8317 
 
 Surface and Volume Properties
  Accessible surface: 612.119  Positive charged surface: 350.182  Negative charged surface: 261.937  Volume: 341.5
  Hydrophobic surface: 501.952  Hydrophilic surface: 110.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.