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IFLAB-ZINC04353848

 MMsINC code: MMs02045795
Type: Ionized
Formula: C24H28NO5+
SMILES:   O1c2c(C=C(c3cc(OC)c(OC)cc3)C1=O)ccc(O)c2C[NH+]1CC(CCC1)C
InChI:   InChI=1/C24H27NO5/c1-15-5-4-10-25(13-15)14-19-20(26)8-6-17-11-18(24(27)30-23(17)19)16-7-9-21(28-2)22(12-16)29-3/h6-9,11-12,15,26H,4-5,10,13-14H2,1-3H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.49 g/mol  logS: -5.09028  SlogP: 2.9502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514664  Sterimol/B1: 2.33122  Sterimol/B2: 4.86477  Sterimol/B3: 5.46948
  Sterimol/B4: 6.1824  Sterimol/L: 21.4353 
 
 Surface and Volume Properties
  Accessible surface: 708.298  Positive charged surface: 549.208  Negative charged surface: 159.09  Volume: 404.625
  Hydrophobic surface: 582.822  Hydrophilic surface: 125.476
 
 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:


MMs02045794
IFLAB-ZINC04353848