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NCID-ZINC04896979

 MMsINC code: MMs02414001
Type: Neutral
Formula: C18H26N2O8
SMILES:   O1C(CO)C(O)C(NC(=O)C(NC(OCc2ccccc2)=O)C)C(O)C1OC
InChI:   InChI=1/C18H26N2O8/c1-10(19-18(25)27-9-11-6-4-3-5-7-11)16(24)20-13-14(22)12(8-21)28-17(26-2)15(13)23/h3-7,10,12-15,17,21-23H,8-9H2,1-2H3,(H,19,25)(H,20,24)/t10-,12-,13+,14+,15+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.412 g/mol  logS: -1.81484  SlogP: -0.8621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368039  Sterimol/B1: 1.99543  Sterimol/B2: 3.56391  Sterimol/B3: 3.60332
  Sterimol/B4: 8.78487  Sterimol/L: 20.8324 
 
 Surface and Volume Properties
  Accessible surface: 700.413  Positive charged surface: 500.442  Negative charged surface: 199.97  Volume: 362.875
  Hydrophobic surface: 463.744  Hydrophilic surface: 236.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.