MMsINC Database Search


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MMsINC code: MMs02632673

Type: Neutral
Formula: C₁₉H₁₇NO₄

SMILES:

O1N=C(\C(=C\c2cc(OC)c(OCC)cc2)\C1=O)c1ccccc1

InChI:

InChI=1/C19H17NO4/c1-3-23-16-10-9-13(12-17(16)22-2)11-15-18(20-24-19(15)21)14-7-5-4-6-8-14/h4-12H,3H2,1-2H3/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.367 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -5.48498	SlogP: 3.4384	Reactive groups: 0

Topological Properties
Globularity: 0.0478051	Sterimol/B1: 3.09895	Sterimol/B2: 3.93399	Sterimol/B3: 4.10591
Sterimol/B4: 6.653	Sterimol/L: 17.7721

Surface and Volume Properties
Accessible surface: 584.195	Positive charged surface: 364.324	Negative charged surface: 219.871	Volume: 307.25
Hydrophobic surface: 475.172	Hydrophilic surface: 109.023

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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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Ions/Tautomers related molecules: no related molecules available.