MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00769546

Type: Tautomer
Formula: C₁₈H₁₉NO₃

SMILES:

O(C)c1ccc(cc1)C(=O)\C=C(/Nc1ccc(OC)cc1)\C

InChI:

InChI=1/C18H19NO3/c1-13(19-15-6-10-17(22-3)11-7-15)12-18(20)14-4-8-16(21-2)9-5-14/h4-12,19H,1-3H3/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.832 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -3.96008	SlogP: 3.9024	Reactive groups: 1

Topological Properties
Globularity: 0.0918532	Sterimol/B1: 2.2486	Sterimol/B2: 3.71452	Sterimol/B3: 4.84899
Sterimol/B4: 6.48132	Sterimol/L: 18.2896

Surface and Volume Properties
Accessible surface: 567.191	Positive charged surface: 381.328	Negative charged surface: 185.864	Volume: 297.875
Hydrophobic surface: 505.477	Hydrophilic surface: 61.714

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00769545
CHEMBRIDGE-ZINC04457030