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PUBCHEM-ZINC06428141

 MMsINC code: MMs03726721
Type: Neutral
Formula: C27H22N2O5
SMILES:   O1Cc2c(CC1(C)C)c1c3nc(C)c(C(O)=O)c(c3oc1nc2-c1occc1)-c1ccccc
1
InChI:   InChI=1/C27H22N2O5/c1-14-19(26(30)31)20(15-8-5-4-6-9-15)24-23(28-14)21-16-12-27(2,3)33-13-17(16)22(29-25(21)34-24)18-10-7-11-32-18/h4-11H,12-13H2,1-3H3,(H,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.482 g/mol  logS: -8.5202  SlogP: 6.42729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519144  Sterimol/B1: 2.1376  Sterimol/B2: 3.25697  Sterimol/B3: 3.75744
  Sterimol/B4: 10.7384  Sterimol/L: 16.2894 
 
 Surface and Volume Properties
  Accessible surface: 709.276  Positive charged surface: 429.669  Negative charged surface: 272.104  Volume: 416.375
  Hydrophobic surface: 532.207  Hydrophilic surface: 177.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03726722
PUBCHEM-ZINC06428141