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IFLAB-ZINC04339644

 MMsINC code: MMs02043891
Type: Ionized
Formula: C23H26NO4+
SMILES:   O\1c2c(ccc(O)c2C[NH+]2CC(CCC2)C)C(=O)/C/1=C\c1ccccc1OC
InChI:   InChI=1/C23H25NO4/c1-15-6-5-11-24(13-15)14-18-19(25)10-9-17-22(26)21(28-23(17)18)12-16-7-3-4-8-20(16)27-2/h3-4,7-10,12,15,25H,5-6,11,13-14H2,1-2H3/p+1/b21-12-/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.464 g/mol  logS: -5.0399  SlogP: 3.0982  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.127819  Sterimol/B1: 2.27848  Sterimol/B2: 2.63556  Sterimol/B3: 5.21489
  Sterimol/B4: 11.3561  Sterimol/L: 14.4737 
 
 Surface and Volume Properties
  Accessible surface: 633.927  Positive charged surface: 450.011  Negative charged surface: 183.916  Volume: 377.75
  Hydrophobic surface: 516.587  Hydrophilic surface: 117.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02043890
IFLAB-ZINC04339644