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IBS-ZINC02092963

 MMsINC code: MMs01782771
Type: Ionized
Formula: C20H24NO6-
SMILES:   O1c2c(ccc(OC(C(=O)NCCCCCC(=O)[O-])C)c2)C(C)=C(C)C1=O
InChI:   InChI=1/C20H25NO6/c1-12-13(2)20(25)27-17-11-15(8-9-16(12)17)26-14(3)19(24)21-10-6-4-5-7-18(22)23/h8-9,11,14H,4-7,10H2,1-3H3,(H,21,24)(H,22,23)/p-1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.413 g/mol  logS: -4.41203  SlogP: 1.5928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345139  Sterimol/B1: 2.41251  Sterimol/B2: 3.80404  Sterimol/B3: 5.52913
  Sterimol/B4: 6.03205  Sterimol/L: 22.7756 
 
 Surface and Volume Properties
  Accessible surface: 684.802  Positive charged surface: 420.371  Negative charged surface: 264.431  Volume: 360.75
  Hydrophobic surface: 460.62  Hydrophilic surface: 224.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  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:


MMs01782770
IBS-ZINC02092963