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NCID-ZINC05663838

 MMsINC code: MMs02484664
Type: Neutral
Formula: C28H34N2O8
SMILES:   O1CCN(CC1)CC(O)COc1c2c(ccc1)C(=O)c1c(C2=O)c(OCC(O)CN2CCOCC2)
ccc1
InChI:   InChI=1/C28H34N2O8/c31-19(15-29-7-11-35-12-8-29)17-37-23-5-1-3-21-25(23)28(34)26-22(27(21)33)4-2-6-24(26)38-18-20(32)16-30-9-13-36-14-10-30/h1-6,19-20,31-32H,7-18H2/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=199.533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.586 g/mol  logS: -3.95942  SlogP: 0.6058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476248  Sterimol/B1: 3.32121  Sterimol/B2: 3.85108  Sterimol/B3: 4.00463
  Sterimol/B4: 12.2454  Sterimol/L: 16.2913 
 
 Surface and Volume Properties
  Accessible surface: 859.573  Positive charged surface: 660.909  Negative charged surface: 198.664  Volume: 489.125
  Hydrophobic surface: 689.189  Hydrophilic surface: 170.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 10  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: 0
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Ions/Tautomers related molecules


MMs02484665
NCID-ZINC05663838