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PUBCHEM-ZINC06428141

 MMsINC code: MMs03726722
Type: Ionized
Formula: C27H21N2O5-
SMILES:   O1Cc2c(CC1(C)C)c1c3nc(C)c(C(=O)[O-])c(c3oc1nc2-c1occc1)-c1cc
ccc1
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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.474 g/mol  logS: -8.78065  SlogP: 5.09259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506657  Sterimol/B1: 2.04923  Sterimol/B2: 3.02782  Sterimol/B3: 3.67993
  Sterimol/B4: 11.6542  Sterimol/L: 15.9437 
 
 Surface and Volume Properties
  Accessible surface: 710.66  Positive charged surface: 405.018  Negative charged surface: 297.755  Volume: 418.75
  Hydrophobic surface: 549.024  Hydrophilic surface: 161.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03726721
PUBCHEM-ZINC06428141