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BACHEM-ZINC02556584

 MMsINC code: MMs00483714
Type: Neutral
Formula: C21H21N3O6
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NCC(=O)NCC(=O)NCC(O)=O
InChI:   InChI=1/C21H21N3O6/c25-18(23-11-20(27)28)9-22-19(26)10-24-21(29)30-12-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,17H,9-12H2,(H,22,26)(H,23,25)(H,24,29)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.414 g/mol  logS: -4.43362  SlogP: 0.8421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142735  Sterimol/B1: 2.67483  Sterimol/B2: 3.46705  Sterimol/B3: 3.78943
  Sterimol/B4: 7.74794  Sterimol/L: 24.0309 
 
 Surface and Volume Properties
  Accessible surface: 720.995  Positive charged surface: 435.805  Negative charged surface: 275.176  Volume: 373
  Hydrophobic surface: 440.803  Hydrophilic surface: 280.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs00483715
BACHEM-ZINC02556584