MMsINC Database Search


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

MMsINC code: MMs03078700

Type: Neutral
Formula: C₁₅H₁₂O₄

SMILES:

Oc1cc(O)ccc1C(=O)\C=C/c1ccc(O)cc1

InChI:

InChI=1/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.469 kcal/mol

Physical Properties
Molecular Weight: 256.257 g/mol	logS: -2.87766	SlogP: 2.6995	Reactive groups: 1

Topological Properties
Globularity: 0.0452407	Sterimol/B1: 2.30306	Sterimol/B2: 3.5616	Sterimol/B3: 3.83565
Sterimol/B4: 5.13433	Sterimol/L: 14.5038

Surface and Volume Properties
Accessible surface: 470.606	Positive charged surface: 275.48	Negative charged surface: 195.126	Volume: 235.875
Hydrophobic surface: 315.942	Hydrophilic surface: 154.664

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

Ions/Tautomers related molecules: no related molecules available.