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ENAMINE-ZINC03237238

 MMsINC code: MMs01322636
Type: Ionized
Formula: C24H29N2O5+
SMILES:   O1c2c(ccc(OCC(O)C[NH+]3CCN(CC3)c3ccccc3OC)c2)C(=CC1=O)C
InChI:   InChI=1/C24H28N2O5/c1-17-13-24(28)31-23-14-19(7-8-20(17)23)30-16-18(27)15-25-9-11-26(12-10-25)21-5-3-4-6-22(21)29-2/h3-8,13-14,18,27H,9-12,15-16H2,1-2H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.505 g/mol  logS: -4.74371  SlogP: 1.1623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043918  Sterimol/B1: 2.1374  Sterimol/B2: 4.44744  Sterimol/B3: 5.08493
  Sterimol/B4: 6.53794  Sterimol/L: 23.089 
 
 Surface and Volume Properties
  Accessible surface: 731.796  Positive charged surface: 524.192  Negative charged surface: 207.603  Volume: 418.25
  Hydrophobic surface: 602.713  Hydrophilic surface: 129.083
 
 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:


MMs01322635
ENAMINE-ZINC03237238