MMsINC Database Search


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

MMsINC code: MMs00487572

Type: Neutral
Formula: C₁₆H₁₂O₃

SMILES:

o1cc(c2cc(OC)ccc12)C(=O)c1ccccc1

InChI:

InChI=1/C16H12O3/c1-18-12-7-8-15-13(9-12)14(10-19-15)16(17)11-5-3-2-4-6-11/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9434 kcal/mol

Physical Properties
Molecular Weight: 252.269 g/mol	logS: -4.9534	SlogP: 3.6724	Reactive groups: 0

Topological Properties
Globularity: 0.0139052	Sterimol/B1: 2.40883	Sterimol/B2: 2.74216	Sterimol/B3: 2.84065
Sterimol/B4: 5.44455	Sterimol/L: 15.8018

Surface and Volume Properties
Accessible surface: 469.204	Positive charged surface: 261.286	Negative charged surface: 202.229	Volume: 241.75
Hydrophobic surface: 414.311	Hydrophilic surface: 54.893

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.