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NCID-ZINC05201502

 MMsINC code: MMs02447509
Type: Neutral
Formula: C19H24N2O9
SMILES:   O1C(C)(C)C(OC)C(OC(=O)N)C(O)C1Oc1ccc2c(OC(=O)C(N)=C2O)c1C
InChI:   InChI=1/C19H24N2O9/c1-7-9(6-5-8-11(22)10(20)16(24)28-13(7)8)27-17-12(23)14(29-18(21)25)15(26-4)19(2,3)30-17/h5-6,12,14-15,17,22-23H,20H2,1-4H3,(H2,21,25)/t12-,14-,15-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.406 g/mol  logS: -3.53495  SlogP: 0.45282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827984  Sterimol/B1: 2.14435  Sterimol/B2: 3.32166  Sterimol/B3: 5.46013
  Sterimol/B4: 7.89023  Sterimol/L: 17.9094 
 
 Surface and Volume Properties
  Accessible surface: 642.904  Positive charged surface: 445.631  Negative charged surface: 197.273  Volume: 366.125
  Hydrophobic surface: 327.102  Hydrophilic surface: 315.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.