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CHEMSTAR-ZINC04017058

 MMsINC code: MMs01087860
Type: Neutral
Formula: C15H22N2O5
SMILES:   Oc1ccc(cc1)CC(NC(=O)C(N)C(O)C)C(OCC)=O
InChI:   InChI=1/C15H22N2O5/c1-3-22-15(21)12(17-14(20)13(16)9(2)18)8-10-4-6-11(19)7-5-10/h4-7,9,12-13,18-19H,3,8,16H2,1-2H3,(H,17,20)/t9-,12+,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.35 g/mol  logS: -1.78194  SlogP: -0.30933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114817  Sterimol/B1: 2.51103  Sterimol/B2: 3.46215  Sterimol/B3: 3.50151
  Sterimol/B4: 11.4645  Sterimol/L: 13.4795 
 
 Surface and Volume Properties
  Accessible surface: 572.844  Positive charged surface: 380.069  Negative charged surface: 192.776  Volume: 297
  Hydrophobic surface: 349.267  Hydrophilic surface: 223.577
 
 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.