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IBS-ZINC04085606

 MMsINC code: MMs01879678
Type: Neutral
Formula: C25H25NO5
SMILES:   O1c2c(cc3c(oc(C)c3C)c2C)C(C)=C(CC(=O)NCC(O)c2ccccc2)C1=O
InChI:   InChI=1/C25H25NO5/c1-13-16(4)30-23-15(3)24-19(10-18(13)23)14(2)20(25(29)31-24)11-22(28)26-12-21(27)17-8-6-5-7-9-17/h5-10,21,27H,11-12H2,1-4H3,(H,26,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.477 g/mol  logS: -6.8105  SlogP: 4.38596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640589  Sterimol/B1: 2.0939  Sterimol/B2: 4.22023  Sterimol/B3: 4.37348
  Sterimol/B4: 8.02596  Sterimol/L: 21.1854 
 
 Surface and Volume Properties
  Accessible surface: 724.586  Positive charged surface: 432.918  Negative charged surface: 285.862  Volume: 400.5
  Hydrophobic surface: 597.384  Hydrophilic surface: 127.202
 
 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.