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IBS-ZINC02111352

 MMsINC code: MMs01787612
Type: Ionized
Formula: C24H34NO4+
SMILES:   O1C2C(CC3C(C2)(CCCC3=C)C)C(C[NH+](CC(O)c2ccc(O)cc2)C)C1=O
InChI:   InChI=1/C24H33NO4/c1-15-5-4-10-24(2)12-22-18(11-20(15)24)19(23(28)29-22)13-25(3)14-21(27)16-6-8-17(26)9-7-16/h6-9,18-22,26-27H,1,4-5,10-14H2,2-3H3/p+1/t18-,19-,20+,21-,22+,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.539 g/mol  logS: -4.46505  SlogP: 2.35  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134019  Sterimol/B1: 4.02096  Sterimol/B2: 4.62035  Sterimol/B3: 5.66156
  Sterimol/B4: 5.86787  Sterimol/L: 17.0073 
 
 Surface and Volume Properties
  Accessible surface: 667.89  Positive charged surface: 471.331  Negative charged surface: 196.559  Volume: 406.875
  Hydrophobic surface: 468.251  Hydrophilic surface: 199.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 6
 
 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:


MMs01787611
IBS-ZINC02111352