MMsINC Database Search


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

MMsINC code: MMs03801747

Type: Neutral
Formula: C₁₅H₁₂O₄

SMILES:

Oc1ccccc1C(=O)\C=C\c1ccc(O)cc1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6409 kcal/mol

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

Topological Properties
Globularity: 0.00387806	Sterimol/B1: 2.17932	Sterimol/B2: 2.30948	Sterimol/B3: 2.56081
Sterimol/B4: 6.18915	Sterimol/L: 15.2274

Surface and Volume Properties
Accessible surface: 479.708	Positive charged surface: 259.749	Negative charged surface: 219.958	Volume: 239.125
Hydrophobic surface: 311.73	Hydrophilic surface: 167.978

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.