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PUBCHEM-ZINC05580038

 MMsINC code: MMs03313144
Type: Neutral
Formula: C23H20N2O4
SMILES:   O=C1N(C(=O)C2C1CC(c1n(c3c(c12)cccc3)C)C(OC)=O)c1ccccc1
InChI:   InChI=1/C23H20N2O4/c1-24-17-11-7-6-10-14(17)18-19-15(12-16(20(18)24)23(28)29-2)21(26)25(22(19)27)13-8-4-3-5-9-13/h3-11,15-16,19H,12H2,1-2H3/t15-,16+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.423 g/mol  logS: -4.48274  SlogP: 3.471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114023  Sterimol/B1: 3.55042  Sterimol/B2: 4.66895  Sterimol/B3: 6.05582
  Sterimol/B4: 7.20693  Sterimol/L: 15.0021 
 
 Surface and Volume Properties
  Accessible surface: 605.326  Positive charged surface: 376.455  Negative charged surface: 224.954  Volume: 359.25
  Hydrophobic surface: 526.68  Hydrophilic surface: 78.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.