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IBS-ZINC03882113

 MMsINC code: MMs01871663
Type: Neutral
Formula: C29H25N3O6
SMILES:   O(C)c1ccc(OC)cc1C1N2C(Cc3c1[nH]c1c3cccc1)C(=O)N(c1ccccc1C(OC
)=O)C2=O
InChI:   InChI=1/C29H25N3O6/c1-36-16-12-13-24(37-2)20(14-16)26-25-19(17-8-4-6-10-21(17)30-25)15-23-27(33)32(29(35)31(23)26)22-11-7-5-9-18(22)28(34)38-3/h4-14,23,26,30H,15H2,1-3H3/t23-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.534 g/mol  logS: -6.39734  SlogP: 4.55007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179698  Sterimol/B1: 2.11833  Sterimol/B2: 2.34408  Sterimol/B3: 7.48091
  Sterimol/B4: 12.3653  Sterimol/L: 15.6078 
 
 Surface and Volume Properties
  Accessible surface: 775.153  Positive charged surface: 511.089  Negative charged surface: 258.445  Volume: 465.625
  Hydrophobic surface: 679.155  Hydrophilic surface: 95.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.