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NCID-ZINC05053212

 MMsINC code: MMs02434504
Type: Neutral
Formula: C24H31NO5
SMILES:   O1c2c(OC1)cc1CCN3C4(C(c1c2)C(OC(=O)CC(C)(C)C)C(OC)=C4)CCC3
InChI:   InChI=1/C24H31NO5/c1-23(2,3)13-20(26)30-22-19(27-4)12-24-7-5-8-25(24)9-6-15-10-17-18(29-14-28-17)11-16(15)21(22)24/h10-12,21-22H,5-9,13-14H2,1-4H3/t21-,22-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=220.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.514 g/mol  logS: -4.78774  SlogP: 3.78147  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111827  Sterimol/B1: 2.52776  Sterimol/B2: 5.18565  Sterimol/B3: 6.8461
  Sterimol/B4: 7.32723  Sterimol/L: 14.743 
 
 Surface and Volume Properties
  Accessible surface: 640.598  Positive charged surface: 490.373  Negative charged surface: 150.225  Volume: 394.875
  Hydrophobic surface: 521.427  Hydrophilic surface: 119.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02434505
NCID-ZINC05053212