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NCID-ZINC05341240

 MMsINC code: MMs02453573
Type: Neutral
Formula: C29H33NO6
SMILES:   O1C(CO)C(O)C(OCc2ccccc2)C(N(Cc2ccccc2)C(=O)C)C1OCc1ccccc1
InChI:   InChI=1/C29H33NO6/c1-21(32)30(17-22-11-5-2-6-12-22)26-28(34-19-23-13-7-3-8-14-23)27(33)25(18-31)36-29(26)35-20-24-15-9-4-10-16-24/h2-16,25-29,31,33H,17-20H2,1H3/t25-,26+,27+,28+,29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=268.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.584 g/mol  logS: -5.02059  SlogP: 4.0832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.291973  Sterimol/B1: 4.03978  Sterimol/B2: 5.09555  Sterimol/B3: 5.09799
  Sterimol/B4: 8.05723  Sterimol/L: 16.8323 
 
 Surface and Volume Properties
  Accessible surface: 752.948  Positive charged surface: 502.812  Negative charged surface: 250.137  Volume: 481.625
  Hydrophobic surface: 643.91  Hydrophilic surface: 109.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.