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IBS-ZINC02119011

 MMsINC code: MMs01789640
Type: Ionized
Formula: C24H30NO5+
SMILES:   O1c2c(OC1)cc1c(C([NH+](CC1)C)CC(=O)Cc1ccc(OC(C)C)cc1)c2OC
InChI:   InChI=1/C24H29NO5/c1-15(2)30-19-7-5-16(6-8-19)11-18(26)13-20-22-17(9-10-25(20)3)12-21-23(24(22)27-4)29-14-28-21/h5-8,12,15,20H,9-11,13-14H2,1-4H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.506 g/mol  logS: -4.16873  SlogP: 2.62034  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.166597  Sterimol/B1: 4.36342  Sterimol/B2: 4.59488  Sterimol/B3: 5.05725
  Sterimol/B4: 6.3416  Sterimol/L: 15.8309 
 
 Surface and Volume Properties
  Accessible surface: 609.177  Positive charged surface: 479.669  Negative charged surface: 129.508  Volume: 408.375
  Hydrophobic surface: 496.056  Hydrophilic surface: 113.121
 
 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:


MMs01789639
IBS-ZINC02119011