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IBS-ZINC02726691

 MMsINC code: MMs01870071
Type: Neutral
Formula: C24H21NO6
SMILES:   O1c2c(cc3c(occ3-c3ccc(cc3)C)c2)C(C)=C(CC(=O)NCCC(O)=O)C1=O
InChI:   InChI=1/C24H21NO6/c1-13-3-5-15(6-4-13)19-12-30-20-11-21-16(9-18(19)20)14(2)17(24(29)31-21)10-22(26)25-8-7-23(27)28/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,25,26)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.433 g/mol  logS: -7.38887  SlogP: 4.08172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412727  Sterimol/B1: 2.26624  Sterimol/B2: 3.3532  Sterimol/B3: 4.22843
  Sterimol/B4: 9.92713  Sterimol/L: 19.9829 
 
 Surface and Volume Properties
  Accessible surface: 701.228  Positive charged surface: 402.886  Negative charged surface: 293.632  Volume: 387
  Hydrophobic surface: 498.191  Hydrophilic surface: 203.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01870072
IBS-ZINC02726691