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PUBCHEM-ZINC02684797

 MMsINC code: MMs02909764
Type: Neutral
Formula: C15H23NO4
SMILES:   O(CC(O)CNC(CC)CO)c1ccc(cc1)C(=O)C
InChI:   InChI=1/C15H23NO4/c1-3-13(9-17)16-8-14(19)10-20-15-6-4-12(5-7-15)11(2)18/h4-7,13-14,16-17,19H,3,8-10H2,1-2H3/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.352 g/mol  logS: -1.63837  SlogP: 0.9894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581701  Sterimol/B1: 2.37996  Sterimol/B2: 3.08056  Sterimol/B3: 5.06326
  Sterimol/B4: 5.65656  Sterimol/L: 17.5223 
 
 Surface and Volume Properties
  Accessible surface: 561.777  Positive charged surface: 392.235  Negative charged surface: 169.542  Volume: 284
  Hydrophobic surface: 401.443  Hydrophilic surface: 160.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02909765
PUBCHEM-ZINC02684797