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ENAMINE-ZINC06938054

 MMsINC code: MMs01714039
Type: Neutral
Formula: C22H30N2O6
SMILES:   O(C)c1c(OC)c(OC)ccc1CN(C(=O)CCN1C(=O)C2C(CCCC2)C1=O)C
InChI:   InChI=1/C22H30N2O6/c1-23(13-14-9-10-17(28-2)20(30-4)19(14)29-3)18(25)11-12-24-21(26)15-7-5-6-8-16(15)22(24)27/h9-10,15-16H,5-8,11-13H2,1-4H3/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.49 g/mol  logS: -3.15659  SlogP: 2.5025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103459  Sterimol/B1: 2.11422  Sterimol/B2: 2.57497  Sterimol/B3: 7.11976
  Sterimol/B4: 7.20754  Sterimol/L: 19.1422 
 
 Surface and Volume Properties
  Accessible surface: 700.52  Positive charged surface: 570.767  Negative charged surface: 129.753  Volume: 402.375
  Hydrophobic surface: 599.709  Hydrophilic surface: 100.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.