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IBS-ZINC04813400

 MMsINC code: MMs01897453
Type: Tautomer
Formula: C24H25NO3
SMILES:   O=C1/C(=C(/O)\c2ccc(cc2)C)/C(N(CC=C)C1=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C24H25NO3/c1-5-14-25-21(18-12-10-17(11-13-18)15(2)3)20(23(27)24(25)28)22(26)19-8-6-16(4)7-9-19/h5-13,15,21,26H,1,14H2,2-4H3/b22-20-/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.468 g/mol  logS: -6.33711  SlogP: 4.82162  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.366747  Sterimol/B1: 2.12597  Sterimol/B2: 3.44769  Sterimol/B3: 6.84305
  Sterimol/B4: 9.96926  Sterimol/L: 13.0665 
 
 Surface and Volume Properties
  Accessible surface: 622.199  Positive charged surface: 378.373  Negative charged surface: 243.826  Volume: 382
  Hydrophobic surface: 424.078  Hydrophilic surface: 198.121
 
 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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Parent related molecule:


MMs01897450
IBS-ZINC04813400