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IBS-ZINC02340704

 MMsINC code: MMs01837215
Type: Neutral
Formula: C18H30N2O5
SMILES:   O(C(C)(C)C)C(=O)N1CCCC1C(=O)NCC1CCC(CC1)C(O)=O
InChI:   InChI=1/C18H30N2O5/c1-18(2,3)25-17(24)20-10-4-5-14(20)15(21)19-11-12-6-8-13(9-7-12)16(22)23/h12-14H,4-11H2,1-3H3,(H,19,21)(H,22,23)/t12-,13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.447 g/mol  logS: -2.22509  SlogP: 2.3931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725249  Sterimol/B1: 2.2015  Sterimol/B2: 2.798  Sterimol/B3: 5.45741
  Sterimol/B4: 8.23573  Sterimol/L: 18.2038 
 
 Surface and Volume Properties
  Accessible surface: 649.355  Positive charged surface: 484.021  Negative charged surface: 165.333  Volume: 346.5
  Hydrophobic surface: 466.266  Hydrophilic surface: 183.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01837216
IBS-ZINC02340704