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ENAMINE-ZINC03226323

 MMsINC code: MMs01316289
Type: Ionized
Formula: C24H28NO6+
SMILES:   o1c2c(cc(OCC(O)C[NH+]3CCOCC3)cc2)c(C(OCC)=O)c1-c1ccccc1
InChI:   InChI=1/C24H27NO6/c1-2-29-24(27)22-20-14-19(30-16-18(26)15-25-10-12-28-13-11-25)8-9-21(20)31-23(22)17-6-4-3-5-7-17/h3-9,14,18,26H,2,10-13,15-16H2,1H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.489 g/mol  logS: -5.94715  SlogP: 1.9313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225365  Sterimol/B1: 2.5228  Sterimol/B2: 2.84066  Sterimol/B3: 3.98912
  Sterimol/B4: 8.49363  Sterimol/L: 21.9975 
 
 Surface and Volume Properties
  Accessible surface: 742.317  Positive charged surface: 537.986  Negative charged surface: 198.099  Volume: 414.375
  Hydrophobic surface: 616.111  Hydrophilic surface: 126.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01316288
ENAMINE-ZINC03226323