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PUBCHEM-ZINC06600072

 MMsINC code: MMs03815320
Type: Neutral
Formula: C29H38N2O6
SMILES:   O1c2c(OCC1C(=O)N(C(C(=O)NC1CCCCC1)c1ccc(OC)cc1)CCCOCC)cccc2
InChI:   InChI=1/C29H38N2O6/c1-3-35-19-9-18-31(29(33)26-20-36-24-12-7-8-13-25(24)37-26)27(21-14-16-23(34-2)17-15-21)28(32)30-22-10-5-4-6-11-22/h7-8,12-17,22,26-27H,3-6,9-11,18-20H2,1-2H3,(H,30,32)/t26-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.631 g/mol  logS: -5.83467  SlogP: 4.3759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276812  Sterimol/B1: 2.09883  Sterimol/B2: 2.47479  Sterimol/B3: 9.52103
  Sterimol/B4: 11.3779  Sterimol/L: 19.6828 
 
 Surface and Volume Properties
  Accessible surface: 854.11  Positive charged surface: 632.806  Negative charged surface: 221.304  Volume: 498.75
  Hydrophobic surface: 767.611  Hydrophilic surface: 86.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: no related molecules available.