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CHEMBRIDGE-ZINC04873431

 MMsINC code: MMs00808360
Type: Neutral
Formula: C19H26N2O7
SMILES:   O1C2C(OC(OC2)(C)C)C(O)C(NC(=O)C)C1Oc1ccc(NC(=O)C)cc1
InChI:   InChI=1/C19H26N2O7/c1-10(22)20-12-5-7-13(8-6-12)26-18-15(21-11(2)23)16(24)17-14(27-18)9-25-19(3,4)28-17/h5-8,14-18,24H,9H2,1-4H3,(H,20,22)(H,21,23)/t14-,15+,16-,17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.424 g/mol  logS: -2.93881  SlogP: 0.7658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102375  Sterimol/B1: 3.17215  Sterimol/B2: 4.65768  Sterimol/B3: 5.6393
  Sterimol/B4: 7.19271  Sterimol/L: 16.9861 
 
 Surface and Volume Properties
  Accessible surface: 657.808  Positive charged surface: 430.811  Negative charged surface: 226.998  Volume: 362.375
  Hydrophobic surface: 466.178  Hydrophilic surface: 191.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.