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ENAMINE-ZINC03253289

 MMsINC code: MMs01331973
Type: Ionized
Formula: C25H30NO5+
SMILES:   o1c2c(cc(OCC(O)C[NH+]3CCCCC3)cc2)c(C(OCC)=O)c1-c1ccccc1
InChI:   InChI=1/C25H29NO5/c1-2-29-25(28)23-21-15-20(30-17-19(27)16-26-13-7-4-8-14-26)11-12-22(21)31-24(23)18-9-5-3-6-10-18/h3,5-6,9-12,15,19,27H,2,4,7-8,13-14,16-17H2,1H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.517 g/mol  logS: -6.40982  SlogP: 3.085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236225  Sterimol/B1: 2.55823  Sterimol/B2: 2.82503  Sterimol/B3: 3.99599
  Sterimol/B4: 9.72857  Sterimol/L: 22.3355 
 
 Surface and Volume Properties
  Accessible surface: 768.27  Positive charged surface: 545.067  Negative charged surface: 217.655  Volume: 422.875
  Hydrophobic surface: 664.056  Hydrophilic surface: 104.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01331972
ENAMINE-ZINC03253289