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PUBCHEM-ZINC01632559

 MMsINC code: MMs02817021
Type: Neutral
Formula: C23H22N2O6
SMILES:   O(C)c1c2c(nc3c1cccc3)C=1N(C2)C(=O)C(C(OC)=O)=C(C=1)CC(OC(C)C
)=O
InChI:   InChI=1/C23H22N2O6/c1-12(2)31-18(26)10-13-9-17-20-15(11-25(17)22(27)19(13)23(28)30-4)21(29-3)14-7-5-6-8-16(14)24-20/h5-9,12H,10-11H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.437 g/mol  logS: -4.93715  SlogP: 3.0178  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0322559  Sterimol/B1: 2.36314  Sterimol/B2: 2.38609  Sterimol/B3: 4.38044
  Sterimol/B4: 10.5871  Sterimol/L: 17.9214 
 
 Surface and Volume Properties
  Accessible surface: 702.182  Positive charged surface: 495.296  Negative charged surface: 202.268  Volume: 387.875
  Hydrophobic surface: 542.131  Hydrophilic surface: 160.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.