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IBS-ZINC02198777

 MMsINC code: MMs01799788
Type: Neutral
Formula: C29H24N2O5
SMILES:   O(C)c1ccc(cc1NC(=O)C(c1ccccc1)c1ccccc1)C(=O)Nc1ccccc1C(O)=O
InChI:   InChI=1/C29H24N2O5/c1-36-25-17-16-21(27(32)30-23-15-9-8-14-22(23)29(34)35)18-24(25)31-28(33)26(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-18,26H,1H3,(H,30,32)(H,31,33)(H,34,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.52 g/mol  logS: -7.04857  SlogP: 5.4163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695199  Sterimol/B1: 2.10623  Sterimol/B2: 3.00786  Sterimol/B3: 4.97984
  Sterimol/B4: 12.2787  Sterimol/L: 18.6038 
 
 Surface and Volume Properties
  Accessible surface: 790.909  Positive charged surface: 473.859  Negative charged surface: 317.05  Volume: 450
  Hydrophobic surface: 651.088  Hydrophilic surface: 139.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01799789
IBS-ZINC02198777