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NCID-ZINC01599067

 MMsINC code: MMs02252468
Type: Neutral
Formula: C23H27NO6
SMILES:   O(CC)C1=CC=C2C(=CC1=O)C(NC(=O)C)CCc1c2c(OC)c(OC)c(OC)c1
InChI:   InChI=1/C23H27NO6/c1-6-30-19-10-8-15-16(12-18(19)26)17(24-13(2)25)9-7-14-11-20(27-3)22(28-4)23(29-5)21(14)15/h8,10-12,17H,6-7,9H2,1-5H3,(H,24,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.47 g/mol  logS: -4.5056  SlogP: 2.97617  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.191676  Sterimol/B1: 3.11613  Sterimol/B2: 3.80554  Sterimol/B3: 5.54938
  Sterimol/B4: 9.70591  Sterimol/L: 16.9827 
 
 Surface and Volume Properties
  Accessible surface: 678.578  Positive charged surface: 517.803  Negative charged surface: 160.776  Volume: 395
  Hydrophobic surface: 558.338  Hydrophilic surface: 120.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.