MMsINC Database Search


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

MMsINC code: MMs02254764

Type: Neutral
Formula: C₁₅H₁₂O₃

SMILES:

OC(=O)c1cccc(C)c1C(=O)c1ccccc1

InChI:

InChI=1/C15H12O3/c1-10-6-5-9-12(15(17)18)13(10)14(16)11-7-3-2-4-8-11/h2-9H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5549 kcal/mol

Physical Properties
Molecular Weight: 240.258 g/mol	logS: -3.90101	SlogP: 2.92422	Reactive groups: 0

Topological Properties
Globularity: 0.203514	Sterimol/B1: 2.24534	Sterimol/B2: 3.58566	Sterimol/B3: 4.86779
Sterimol/B4: 8.24979	Sterimol/L: 12.2932

Surface and Volume Properties
Accessible surface: 442.18	Positive charged surface: 241.844	Negative charged surface: 200.336	Volume: 230.25
Hydrophobic surface: 338.428	Hydrophilic surface: 103.752

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Ions/Tautomers related molecules

MMs02254765
NCID-ZINC01601904