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COMGENEX-ZINC06801610

 MMsINC code: MMs01210979
Type: Neutral
Formula: C21H30N2O6
SMILES:   O1CC(N(C(=O)c2c(OC)cccc2OC)C12CCCCC2)C(=O)NCCOC
InChI:   InChI=1/C21H30N2O6/c1-26-13-12-22-19(24)15-14-29-21(10-5-4-6-11-21)23(15)20(25)18-16(27-2)8-7-9-17(18)28-3/h7-9,15H,4-6,10-14H2,1-3H3,(H,22,24)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=247.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.479 g/mol  logS: -3.65957  SlogP: 1.9678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.31284  Sterimol/B1: 2.72087  Sterimol/B2: 3.97083  Sterimol/B3: 6.64038
  Sterimol/B4: 8.16638  Sterimol/L: 15.5494 
 
 Surface and Volume Properties
  Accessible surface: 626.854  Positive charged surface: 535.553  Negative charged surface: 91.301  Volume: 384
  Hydrophobic surface: 585.827  Hydrophilic surface: 41.027
 
 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.