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IBS-ZINC04980905

 MMsINC code: MMs01909965
Type: Ionized
Formula: C24H29N2O5+
SMILES:   O(C)c1cc(ccc1)C1N(CCC[NH+](C)C)C(=O)C(O)=C1C(=O)c1cc(OC)ccc1
InChI:   InChI=1/C24H28N2O5/c1-25(2)12-7-13-26-21(16-8-5-10-18(14-16)30-3)20(23(28)24(26)29)22(27)17-9-6-11-19(15-17)31-4/h5-6,8-11,14-15,21,28H,7,12-13H2,1-4H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.505 g/mol  logS: -4.03863  SlogP: 1.9122  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.112336  Sterimol/B1: 2.86138  Sterimol/B2: 6.00407  Sterimol/B3: 6.1237
  Sterimol/B4: 6.92673  Sterimol/L: 18.5355 
 
 Surface and Volume Properties
  Accessible surface: 724.971  Positive charged surface: 556.821  Negative charged surface: 168.15  Volume: 424.625
  Hydrophobic surface: 541.752  Hydrophilic surface: 183.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01909961
IBS-ZINC04980905