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MMsINC code: MMs00097114

Type: Tautomer
Formula: C₁₈H₁₇NO₅

SMILES:

O1c2cc(N\C=C/C(=O)c3cc(OC)c(OC)cc3)ccc2OC1

InChI:

InChI=1/C18H17NO5/c1-21-15-5-3-12(9-17(15)22-2)14(20)7-8-19-13-4-6-16-18(10-13)24-11-23-16/h3-10,19H,11H2,1-2H3/b8-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.911 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -3.60902	SlogP: 3.241	Reactive groups: 1

Topological Properties
Globularity: 0.00800598	Sterimol/B1: 2.63226	Sterimol/B2: 2.65193	Sterimol/B3: 2.95835
Sterimol/B4: 7.1378	Sterimol/L: 19.538

Surface and Volume Properties
Accessible surface: 582.165	Positive charged surface: 395.592	Negative charged surface: 186.574	Volume: 302.375
Hydrophobic surface: 475.545	Hydrophilic surface: 106.62

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	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:

MMs00097113
ASINEX-ZINC00240708