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ENAMINE-ZINC06949319

 MMsINC code: MMs01716865
Type: Neutral
Formula: C19H29NO4
SMILES:   O1c2cc(ccc2OC1)COCC(O)CNC1CCCC(C)C1C
InChI:   InChI=1/C19H29NO4/c1-13-4-3-5-17(14(13)2)20-9-16(21)11-22-10-15-6-7-18-19(8-15)24-12-23-18/h6-8,13-14,16-17,20-21H,3-5,9-12H2,1-2H3/t13-,14-,16+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.444 g/mol  logS: -3.20871  SlogP: 2.9735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382728  Sterimol/B1: 2.37466  Sterimol/B2: 3.2151  Sterimol/B3: 3.9781
  Sterimol/B4: 5.88208  Sterimol/L: 20.4763 
 
 Surface and Volume Properties
  Accessible surface: 636.839  Positive charged surface: 475.098  Negative charged surface: 161.741  Volume: 341.5
  Hydrophobic surface: 485.599  Hydrophilic surface: 151.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs01716866
ENAMINE-ZINC06949319