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ENAMINE-ZINC03417074

 MMsINC code: MMs01429582
Type: Neutral
Formula: C15H23NO5
SMILES:   O1c2cc(ccc2OC1)COCC(O)CNC(CC)CO
InChI:   InChI=1/C15H23NO5/c1-2-12(7-17)16-6-13(18)9-19-8-11-3-4-14-15(5-11)21-10-20-14/h3-5,12-13,16-18H,2,6-10H2,1H3/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.351 g/mol  logS: -1.34702  SlogP: 0.9197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532233  Sterimol/B1: 2.5246  Sterimol/B2: 2.75939  Sterimol/B3: 5.07961
  Sterimol/B4: 5.20869  Sterimol/L: 18.4388 
 
 Surface and Volume Properties
  Accessible surface: 584.859  Positive charged surface: 441.009  Negative charged surface: 143.85  Volume: 292.75
  Hydrophobic surface: 397.959  Hydrophilic surface: 186.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01429583
ENAMINE-ZINC03417074