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MMsINC code: MMs01515983

Type: Ionized
Formula: C₁₈H₁₇N₂O₆-

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)N\N=C\c1ccccc1C(=O)[O-]

InChI:

InChI=1/C18H18N2O6/c1-24-14-8-12(9-15(25-2)16(14)26-3)17(21)20-19-10-11-6-4-5-7-13(11)18(22)23/h4-10H,1-3H3,(H,20,21)(H,22,23)/p-1/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.331 kcal/mol

Physical Properties
Molecular Weight: 357.342 g/mol	logS: -3.91914	SlogP: 0.8398	Reactive groups: 0

Topological Properties
Globularity: 0.0261586	Sterimol/B1: 1.969	Sterimol/B2: 3.11822	Sterimol/B3: 3.51617
Sterimol/B4: 9.13872	Sterimol/L: 17.9629

Surface and Volume Properties
Accessible surface: 630.784	Positive charged surface: 418.618	Negative charged surface: 212.166	Volume: 327.25
Hydrophobic surface: 456.418	Hydrophilic surface: 174.366

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 2	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:

MMs01515982
ENAMINE-ZINC03576393