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PUBCHEM-ZINC03758712

 MMsINC code: MMs03072668
Type: Neutral
Formula: C20H24N2O4
SMILES:   O(C)c1cc(ccc1OC)C(N1CCC(CC1)C(O)=O)c1ncccc1
InChI:   InChI=1/C20H24N2O4/c1-25-17-7-6-15(13-18(17)26-2)19(16-5-3-4-10-21-16)22-11-8-14(9-12-22)20(23)24/h3-7,10,13-14,19H,8-9,11-12H2,1-2H3,(H,23,24)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.422 g/mol  logS: -2.32447  SlogP: 3.0803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240951  Sterimol/B1: 2.17966  Sterimol/B2: 2.29188  Sterimol/B3: 6.9294
  Sterimol/B4: 9.86982  Sterimol/L: 14.2456 
 
 Surface and Volume Properties
  Accessible surface: 622.207  Positive charged surface: 475.565  Negative charged surface: 146.642  Volume: 345.5
  Hydrophobic surface: 513.025  Hydrophilic surface: 109.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: no related molecules available.