MMsINC Database Search


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

MMsINC code: MMs00002999

Type: Tautomer
Formula: C₁₅H₁₂O₃

SMILES:

Oc1ccccc1C(=O)\C=C(\O)/c1ccccc1

InChI:

InChI=1/C15H12O3/c16-13-9-5-4-8-12(13)15(18)10-14(17)11-6-2-1-3-7-11/h1-10,16-17H/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8188 kcal/mol

Physical Properties
Molecular Weight: 240.258 g/mol	logS: -3.27564	SlogP: 3.174	Reactive groups: 1

Topological Properties
Globularity: 0.0629332	Sterimol/B1: 2.662	Sterimol/B2: 3.25155	Sterimol/B3: 3.26948
Sterimol/B4: 6.49146	Sterimol/L: 13.5632

Surface and Volume Properties
Accessible surface: 453.325	Positive charged surface: 255.226	Negative charged surface: 198.099	Volume: 230.75
Hydrophobic surface: 358.992	Hydrophilic surface: 94.333

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs00002995
ACROSORGANICS-ZINC00041778