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ASINEX-ZINC00843966

 MMsINC code: MMs00189166
Type: Neutral
Formula: C24H23NO4
SMILES:   O(c1c2c(ccc1)cccc2)c1ccc(NC(=O)C2CCCCC2C(O)=O)cc1
InChI:   InChI=1/C24H23NO4/c26-23(20-9-3-4-10-21(20)24(27)28)25-17-12-14-18(15-13-17)29-22-11-5-7-16-6-1-2-8-19(16)22/h1-2,5-8,11-15,20-21H,3-4,9-10H2,(H,25,26)(H,27,28)/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.451 g/mol  logS: -6.33918  SlogP: 5.4616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797685  Sterimol/B1: 4.34552  Sterimol/B2: 4.63684  Sterimol/B3: 4.66786
  Sterimol/B4: 4.95528  Sterimol/L: 18.3889 
 
 Surface and Volume Properties
  Accessible surface: 644.131  Positive charged surface: 399.299  Negative charged surface: 236.147  Volume: 372.25
  Hydrophobic surface: 547.452  Hydrophilic surface: 96.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00189167
ASINEX-ZINC00843966