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NCID-ZINC05053227

 MMsINC code: MMs02434528
Type: Neutral
Formula: C25H31NO7
SMILES:   O1c2c(OC1)cc1CCN3C4(C(c1c2)C(OC(=O)CCCCC(OC)=O)C(OC)=C4)CCC3
InChI:   InChI=1/C25H31NO7/c1-29-20-14-25-9-5-10-26(25)11-8-16-12-18-19(32-15-31-18)13-17(16)23(25)24(20)33-22(28)7-4-3-6-21(27)30-2/h12-14,23-24H,3-11,15H2,1-2H3/t23-,24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.523 g/mol  logS: -3.6085  SlogP: 3.07867  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125702  Sterimol/B1: 2.12161  Sterimol/B2: 2.13652  Sterimol/B3: 6.83545
  Sterimol/B4: 12.4861  Sterimol/L: 19.3653 
 
 Surface and Volume Properties
  Accessible surface: 740.211  Positive charged surface: 587.197  Negative charged surface: 153.013  Volume: 429.375
  Hydrophobic surface: 611.067  Hydrophilic surface: 129.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules


MMs02434529
NCID-ZINC05053227