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IBS-ZINC02139939

 MMsINC code: MMs01794704
Type: Ionized
Formula: C21H24NO6+
SMILES:   O1c2c(OC1)cc1c(C([NH+](CC1)C)CC(=O)c1ccc(OC)cc1O)c2OC
InChI:   InChI=1/C21H23NO6/c1-22-7-6-12-8-18-20(28-11-27-18)21(26-3)19(12)15(22)10-17(24)14-5-4-13(25-2)9-16(14)23/h4-5,8-9,15,23H,6-7,10-11H2,1-3H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.424 g/mol  logS: -3.09089  SlogP: 1.61847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216605  Sterimol/B1: 2.45404  Sterimol/B2: 3.39303  Sterimol/B3: 5.86118
  Sterimol/B4: 9.9747  Sterimol/L: 14.8533 
 
 Surface and Volume Properties
  Accessible surface: 631.253  Positive charged surface: 504.319  Negative charged surface: 126.934  Volume: 363.5
  Hydrophobic surface: 514.752  Hydrophilic surface: 116.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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:


MMs01794703
IBS-ZINC02139939