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IBS-ZINC04084277

 MMsINC code: MMs01879094
Type: Neutral
Formula: C24H23NO5
SMILES:   O1c2c(cc3c(occ3C)c2)C(C)=C(CCC(=O)NCC(O)c2ccccc2)C1=O
InChI:   InChI=1/C24H23NO5/c1-14-13-29-21-11-22-19(10-18(14)21)15(2)17(24(28)30-22)8-9-23(27)25-12-20(26)16-6-4-3-5-7-16/h3-7,10-11,13,20,26H,8-9,12H2,1-2H3,(H,25,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.45 g/mol  logS: -6.21856  SlogP: 4.15922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248574  Sterimol/B1: 2.03294  Sterimol/B2: 3.38403  Sterimol/B3: 3.89252
  Sterimol/B4: 7.77387  Sterimol/L: 22.6176 
 
 Surface and Volume Properties
  Accessible surface: 697.72  Positive charged surface: 390.508  Negative charged surface: 301.406  Volume: 384.375
  Hydrophobic surface: 548.87  Hydrophilic surface: 148.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.