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ASINEX-ZINC00837189

 MMsINC code: MMs00187070
Type: Neutral
Formula: C29H23NO5
SMILES:   O=C1N(CC(OCC(=O)c2ccc(cc2)C)=O)C(=O)C2C1C1c3c(C2c2c1cccc2)cc
cc3
InChI:   InChI=1/C29H23NO5/c1-16-10-12-17(13-11-16)22(31)15-35-23(32)14-30-28(33)26-24-18-6-2-3-7-19(18)25(27(26)29(30)34)21-9-5-4-8-20(21)24/h2-13,24-27H,14-15H2,1H3/t24-,25+,26-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.505 g/mol  logS: -6.34023  SlogP: 3.61312  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.044045  Sterimol/B1: 3.97257  Sterimol/B2: 4.21941  Sterimol/B3: 4.66088
  Sterimol/B4: 6.29856  Sterimol/L: 22.0929 
 
 Surface and Volume Properties
  Accessible surface: 758.131  Positive charged surface: 424.666  Negative charged surface: 333.465  Volume: 432.625
  Hydrophobic surface: 605.877  Hydrophilic surface: 152.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.