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IBS-ZINC04084766

 MMsINC code: MMs01879318
Type: Ionized
Formula: C24H28NO5+
SMILES:   O1c2c(C=C(c3ccc(OC)cc3OC)C1=O)ccc(O)c2C[NH+]1CC(CCC1)C
InChI:   InChI=1/C24H27NO5/c1-15-5-4-10-25(13-15)14-20-21(26)9-6-16-11-19(24(27)30-23(16)20)18-8-7-17(28-2)12-22(18)29-3/h6-9,11-12,15,26H,4-5,10,13-14H2,1-3H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4614 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: 0.10563  Sterimol/B1: 2.52809  Sterimol/B2: 2.55144  Sterimol/B3: 6.20775
  Sterimol/B4: 10.0928  Sterimol/L: 17.8349 
 
 Surface and Volume Properties
  Accessible surface: 689.651  Positive charged surface: 523.333  Negative charged surface: 166.319  Volume: 405.125
  Hydrophobic surface: 571.711  Hydrophilic surface: 117.94
 
 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:


MMs01879317
IBS-ZINC04084766