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IBS-ZINC05033799

 MMsINC code: MMs01916743
Type: Ionized
Formula: C24H28FN2O4+
SMILES:   Fc1ccc(cc1)/C(/O)=C/1\C(N(CC[NH+](CC)CC)C(=O)C\1=O)c1cc(OC)c
cc1
InChI:   InChI=1/C24H27FN2O4/c1-4-26(5-2)13-14-27-21(17-7-6-8-19(15-17)31-3)20(23(29)24(27)30)22(28)16-9-11-18(25)12-10-16/h6-12,15,21,28H,4-5,13-14H2,1-3H3/p+1/b22-20+/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.496 g/mol  logS: -4.73588  SlogP: 2.2762  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0848074  Sterimol/B1: 3.76304  Sterimol/B2: 4.04516  Sterimol/B3: 6.41304
  Sterimol/B4: 6.68416  Sterimol/L: 17.7501 
 
 Surface and Volume Properties
  Accessible surface: 694.763  Positive charged surface: 466.128  Negative charged surface: 228.635  Volume: 421.125
  Hydrophobic surface: 537.212  Hydrophilic surface: 157.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01916738
IBS-ZINC05033799