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CHEMBRIDGE-ZINC02939775

 MMsINC code: MMs00742737
Type: Neutral
Formula: C24H22N2O5
SMILES:   O(CC(=O)Nc1ccc(cc1)C(=O)Nc1ccccc1C(O)=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C24H22N2O5/c1-15-7-12-19(13-16(15)2)31-14-22(27)25-18-10-8-17(9-11-18)23(28)26-21-6-4-3-5-20(21)24(29)30/h3-13H,14H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.449 g/mol  logS: -6.31892  SlogP: 4.27144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170829  Sterimol/B1: 3.1147  Sterimol/B2: 3.93738  Sterimol/B3: 5.09749
  Sterimol/B4: 5.47812  Sterimol/L: 23.3393 
 
 Surface and Volume Properties
  Accessible surface: 728.542  Positive charged surface: 424.542  Negative charged surface: 304  Volume: 393.125
  Hydrophobic surface: 558.1  Hydrophilic surface: 170.442
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00742738
CHEMBRIDGE-ZINC02939775