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PUBCHEM-ZINC03651706

 MMsINC code: MMs03034236
Type: Neutral
Formula: C17H25NO5
SMILES:   Oc1ccc(cc1)CC(NC(=O)C(O)CC(C)C)C(OCC)=O
InChI:   InChI=1/C17H25NO5/c1-4-23-17(22)14(10-12-5-7-13(19)8-6-12)18-16(21)15(20)9-11(2)3/h5-8,11,14-15,19-20H,4,9-10H2,1-3H3,(H,18,21)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.389 g/mol  logS: -3.32279  SlogP: 1.38957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104934  Sterimol/B1: 2.54859  Sterimol/B2: 3.0854  Sterimol/B3: 4.48557
  Sterimol/B4: 11.8608  Sterimol/L: 14.2741 
 
 Surface and Volume Properties
  Accessible surface: 611  Positive charged surface: 404.738  Negative charged surface: 206.262  Volume: 320.25
  Hydrophobic surface: 404.895  Hydrophilic surface: 206.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.