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IBS-ZINC02092658

 MMsINC code: MMs01782684
Type: Neutral
Formula: C21H20N2O4
SMILES:   O1C(N2C(CCC2=O)C(=O)Nc2ccc(cc2C)C)c2c(cccc2)C1=O
InChI:   InChI=1/C21H20N2O4/c1-12-7-8-16(13(2)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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4989 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: 0.0589857  Sterimol/B1: 3.11268  Sterimol/B2: 3.50544  Sterimol/B3: 3.96213
  Sterimol/B4: 6.52248  Sterimol/L: 18.212 
 
 Surface and Volume Properties
  Accessible surface: 611.009  Positive charged surface: 347.084  Negative charged surface: 263.925  Volume: 342.25
  Hydrophobic surface: 498.509  Hydrophilic surface: 112.5
 
 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.