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MMsINC code: MMs02250072

Type: Ionized
Formula: C₁₉H₂₀N₂O₈-2

SMILES:

O(C(=O)c1c(C)c([nH]c1Cc1[nH]c(C(=O)[O-])c(C)c1C(OCC)=O)C(=O)
[O-])CC

InChI:

InChI=1/C19H22N2O8/c1-5-28-18(26)12-8(3)14(16(22)23)20-10(12)7-11-13(19(27)29-6-2)9(4)15(21-11)17(24)25/h20-21H,5-7H2,1-4H3,(H,22,23)(H,24,25)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9138 kcal/mol

Physical Properties
Molecular Weight: 404.375 g/mol	logS: -2.88445	SlogP: -0.36919	Reactive groups: 0

Topological Properties
Globularity: 0.115842	Sterimol/B1: 3.55624	Sterimol/B2: 4.4877	Sterimol/B3: 5.52372
Sterimol/B4: 7.34565	Sterimol/L: 16.0039

Surface and Volume Properties
Accessible surface: 629.746	Positive charged surface: 374.825	Negative charged surface: 254.92	Volume: 359.25
Hydrophobic surface: 350.845	Hydrophilic surface: 278.901

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 0
Chiral centers: 0

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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Parent related molecule:

MMs02250071
NCID-ZINC01595870