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CHEMDIV-ZINC02122202

 MMsINC code: MMs00870917
Type: Neutral
Formula: C24H19NO5
SMILES:   O1c2c(-c3c(cccc3)C1=O)cc1c(OCN(C1)Cc1cc3OCOc3cc1)c2C
InChI:   InChI=1/C24H19NO5/c1-14-22-16(9-19-17-4-2-3-5-18(17)24(26)30-23(14)19)11-25(12-27-22)10-15-6-7-20-21(8-15)29-13-28-20/h2-9H,10-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.418 g/mol  logS: -6.3512  SlogP: 4.80822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608517  Sterimol/B1: 1.969  Sterimol/B2: 3.55918  Sterimol/B3: 4.62637
  Sterimol/B4: 8.10566  Sterimol/L: 19.4884 
 
 Surface and Volume Properties
  Accessible surface: 639.001  Positive charged surface: 403.156  Negative charged surface: 225.994  Volume: 365.75
  Hydrophobic surface: 500.845  Hydrophilic surface: 138.156
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.