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NCID-ZINC05723499

 MMsINC code: MMs02490257
Type: Tautomer
Formula: C30H23NO6
SMILES:   O1C(c2c(cccc2)C1=O)/C(=C(/O)\C(=O)Nc1ccc(OCC)cc1)/C(=O)c1cc2
c(cc1)cccc2
InChI:   InChI=1/C30H23NO6/c1-2-36-22-15-13-21(14-16-22)31-29(34)27(33)25(28-23-9-5-6-10-24(23)30(35)37-28)26(32)20-12-11-18-7-3-4-8-19(18)17-20/h3-17,28,33H,2H2,1H3,(H,31,34)/b27-25-/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.515 g/mol  logS: -8.42965  SlogP: 5.8792  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.139  Sterimol/B1: 2.9725  Sterimol/B2: 5.61486  Sterimol/B3: 6.00756
  Sterimol/B4: 9.09969  Sterimol/L: 18.8281 
 
 Surface and Volume Properties
  Accessible surface: 786.932  Positive charged surface: 437.626  Negative charged surface: 338.146  Volume: 460
  Hydrophobic surface: 625.657  Hydrophilic surface: 161.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02490254
NCID-ZINC05723499