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NCID-ZINC05201499

MMsINC code: MMs02447508

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.612 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: 0.119704	Sterimol/B1: 2.30472	Sterimol/B2: 2.48384	Sterimol/B3: 6.76829
Sterimol/B4: 7.40487	Sterimol/L: 17.727

Surface and Volume Properties
Accessible surface: 645.097	Positive charged surface: 453.123	Negative charged surface: 191.974	Volume: 366.125
Hydrophobic surface: 336.783	Hydrophilic surface: 308.314

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.