MMsINC Database Search


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

MMsINC code: MMs00812128

Type: Tautomer
Formula: C₁₈H₁₂O₄

SMILES:

OC=1c2c(cccc2)C(=O)C=1C(=O)\C=C\c1ccc(O)cc1

InChI:

InChI=1/C18H12O4/c19-12-8-5-11(6-9-12)7-10-15(20)16-17(21)13-3-1-2-4-14(13)18(16)22/h1-10,19,21H/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2709 kcal/mol

Physical Properties
Molecular Weight: 292.29 g/mol	logS: -4.2448	SlogP: 3.1401	Reactive groups: 1

Topological Properties
Globularity: 0.00104784	Sterimol/B1: 2.10921	Sterimol/B2: 2.22204	Sterimol/B3: 3.81749
Sterimol/B4: 5.27576	Sterimol/L: 17.2421

Surface and Volume Properties
Accessible surface: 523.492	Positive charged surface: 276.432	Negative charged surface: 247.06	Volume: 271.25
Hydrophobic surface: 371.62	Hydrophilic surface: 151.872

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Parent related molecule:

MMs00812127
CHEMBRIDGE-ZINC04946889