MMsINC Database Search


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

MMsINC code: MMs00302081

Type: Neutral
Formula: C₁₇H₁₂O₃

SMILES:

o1c(ccc1\C=C\C(=O)c1occc1)-c1ccccc1

InChI:

InChI=1/C17H12O3/c18-15(17-7-4-12-19-17)10-8-14-9-11-16(20-14)13-5-2-1-3-6-13/h1-12H/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7435 kcal/mol

Physical Properties
Molecular Weight: 264.28 g/mol	logS: -5.86183	SlogP: 4.4357	Reactive groups: 1

Topological Properties
Globularity: 1.63119e-07	Sterimol/B1: 2.09715	Sterimol/B2: 2.09954	Sterimol/B3: 2.92613
Sterimol/B4: 7.43158	Sterimol/L: 16.6598

Surface and Volume Properties
Accessible surface: 518.079	Positive charged surface: 249.7	Negative charged surface: 268.379	Volume: 259.125
Hydrophobic surface: 472.408	Hydrophilic surface: 45.671

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.