MMsINC Database Search


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

MMsINC code: MMs01793512

Type: Tautomer
Formula: C₁₉H₁₄O₄

SMILES:

O\1c2c(ccc(OC)c2)C(=O)/C/1=C/C=1COc2c(C=1)cccc2

InChI:

InChI=1/C19H14O4/c1-21-14-6-7-15-17(10-14)23-18(19(15)20)9-12-8-13-4-2-3-5-16(13)22-11-12/h2-10H,11H2,1H3/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.713 kcal/mol

Physical Properties
Molecular Weight: 306.317 g/mol	logS: -5.3135	SlogP: 3.6302	Reactive groups: 1

Topological Properties
Globularity: 0.0454992	Sterimol/B1: 3.29168	Sterimol/B2: 3.29595	Sterimol/B3: 3.74478
Sterimol/B4: 5.59854	Sterimol/L: 17.7679

Surface and Volume Properties
Accessible surface: 535.746	Positive charged surface: 347.673	Negative charged surface: 188.073	Volume: 287.25
Hydrophobic surface: 478.579	Hydrophilic surface: 57.167

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01793511
IBS-ZINC02133647