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NCID-ZINC05030816

 MMsINC code: MMs02430707
Type: Neutral
Formula: C27H32N2O9
SMILES:   O(Cc1ccccc1)C(=O)CC(NC(OCc1ccccc1)=O)C(=O)NC(CC(OCC)=O)C(OCC
)=O
InChI:   InChI=1/C27H32N2O9/c1-3-35-23(30)16-22(26(33)36-4-2)28-25(32)21(15-24(31)37-17-19-11-7-5-8-12-19)29-27(34)38-18-20-13-9-6-10-14-20/h5-14,21-22H,3-4,15-18H2,1-2H3,(H,28,32)(H,29,34)/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.558 g/mol  logS: -5.19107  SlogP: 2.9488  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.147617  Sterimol/B1: 2.35603  Sterimol/B2: 2.51314  Sterimol/B3: 8.32004
  Sterimol/B4: 15.3144  Sterimol/L: 19.2158 
 
 Surface and Volume Properties
  Accessible surface: 931.878  Positive charged surface: 600.563  Negative charged surface: 331.315  Volume: 498
  Hydrophobic surface: 733.02  Hydrophilic surface: 198.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.