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IBS-ZINC04044710

 MMsINC code: MMs01877579
Type: Ionized
Formula: C24H28NO5+
SMILES:   O1c2c(OC1)cc1c(C([NH+](CC1)C)CC(=O)\C=C\c1ccc(OCC)cc1)c2OC
InChI:   InChI=1/C24H27NO5/c1-4-28-19-9-6-16(7-10-19)5-8-18(26)14-20-22-17(11-12-25(20)2)13-21-23(24(22)27-3)30-15-29-21/h5-10,13,20H,4,11-12,14-15H2,1-3H3/p+1/b8-5+/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.49 g/mol  logS: -4.28587  SlogP: 2.70257  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116557  Sterimol/B1: 4.64899  Sterimol/B2: 5.23924  Sterimol/B3: 5.9125
  Sterimol/B4: 6.69049  Sterimol/L: 18.2137 
 
 Surface and Volume Properties
  Accessible surface: 720.49  Positive charged surface: 551.047  Negative charged surface: 169.443  Volume: 403.5
  Hydrophobic surface: 610.54  Hydrophilic surface: 109.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs01877578
IBS-ZINC04044710