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CHEMDIV-ZINC01517379

 MMsINC code: MMs00867300
Type: Neutral
Formula: C24H21NO4
SMILES:   O(c1c2c(ccc1)cccc2)c1ccc(NC(=O)C2CC=CCC2C(O)=O)cc1
InChI:   InChI=1/C24H21NO4/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/h1-8,11-15,20-21H,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)=96.5557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.435 g/mol  logS: -5.17486  SlogP: 5.2376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588015  Sterimol/B1: 3.31598  Sterimol/B2: 4.54841  Sterimol/B3: 4.80846
  Sterimol/B4: 5.19764  Sterimol/L: 18.3313 
 
 Surface and Volume Properties
  Accessible surface: 652.398  Positive charged surface: 389.332  Negative charged surface: 251.652  Volume: 367.25
  Hydrophobic surface: 527.221  Hydrophilic surface: 125.177
 
 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


MMs00867301
CHEMDIV-ZINC01517379