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CHEMSTAR-ZINC04015560

 MMsINC code: MMs01086944
Type: Neutral
Formula: C19H28N2O7
SMILES:   Oc1ccc(cc1)CC(NC(OC(C)(C)C)=O)C(=O)NC(C(O)C)C(OC)=O
InChI:   InChI=1/C19H28N2O7/c1-11(22)15(17(25)27-5)21-16(24)14(20-18(26)28-19(2,3)4)10-12-6-8-13(23)9-7-12/h6-9,11,14-15,22-23H,10H2,1-5H3,(H,20,26)(H,21,24)/t11-,14+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.44 g/mol  logS: -2.99439  SlogP: 0.86657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817878  Sterimol/B1: 2.65472  Sterimol/B2: 4.41673  Sterimol/B3: 4.87846
  Sterimol/B4: 8.77347  Sterimol/L: 15.7904 
 
 Surface and Volume Properties
  Accessible surface: 670.318  Positive charged surface: 461.559  Negative charged surface: 208.759  Volume: 375
  Hydrophobic surface: 439.995  Hydrophilic surface: 230.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.