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NCID-ZINC05028562

 MMsINC code: MMs02429679
Type: Neutral
Formula: C28H27N3O9
SMILES:   O(C(=O)C(NC(=O)C(NC(OCc1ccccc1)=O)Cc1ccccc1)CC(OC)=O)c1ccc([
N+](=O)[O-])cc1
InChI:   InChI=1/C28H27N3O9/c1-38-25(32)17-24(27(34)40-22-14-12-21(13-15-22)31(36)37)29-26(33)23(16-19-8-4-2-5-9-19)30-28(35)39-18-20-10-6-3-7-11-20/h2-15,23-24H,16-18H2,1H3,(H,29,33)(H,30,35)/t23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 549.536 g/mol  logS: -6.83059  SlogP: 3.35217  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102574  Sterimol/B1: 2.08228  Sterimol/B2: 2.39558  Sterimol/B3: 8.71031
  Sterimol/B4: 9.25694  Sterimol/L: 23.3953 
 
 Surface and Volume Properties
  Accessible surface: 855.676  Positive charged surface: 483.217  Negative charged surface: 372.459  Volume: 495.5
  Hydrophobic surface: 656.689  Hydrophilic surface: 198.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.