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PUBCHEM-ZINC06882752

 MMsINC code: MMs03886720
Type: Neutral
Formula: C18H24N2O4
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)CCC(O)=O
InChI:   InChI=1/C18H24N2O4/c1-18(2,3)24-17(23)20-13(8-9-16(21)22)10-12-11-19-15-7-5-4-6-14(12)15/h4-7,11,13,19H,8-10H2,1-3H3,(H,20,23)(H,21,22)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.4 g/mol  logS: -3.02036  SlogP: 3.46847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158094  Sterimol/B1: 3.50637  Sterimol/B2: 4.04038  Sterimol/B3: 4.3141
  Sterimol/B4: 7.78251  Sterimol/L: 14.1814 
 
 Surface and Volume Properties
  Accessible surface: 587.905  Positive charged surface: 385.099  Negative charged surface: 200.308  Volume: 323.875
  Hydrophobic surface: 375.457  Hydrophilic surface: 212.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs03886721
PUBCHEM-ZINC06882752