MMsINC Database Search


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

MMsINC code: MMs01242891

Type: Neutral
Formula: C₁₅H₁₄O

SMILES:

O=C(Cc1ccc(cc1)-c1ccccc1)C

InChI:

InChI=1/C15H14O/c1-12(16)11-13-7-9-15(10-8-13)14-5-3-2-4-6-14/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8371 kcal/mol

Physical Properties
Molecular Weight: 210.276 g/mol	logS: -4.185	SlogP: 3.48507	Reactive groups: 1

Topological Properties
Globularity: 0.031561	Sterimol/B1: 2.66081	Sterimol/B2: 3.48166	Sterimol/B3: 3.62643
Sterimol/B4: 3.62826	Sterimol/L: 15.1669

Surface and Volume Properties
Accessible surface: 446.321	Positive charged surface: 241.088	Negative charged surface: 194.872	Volume: 224.875
Hydrophobic surface: 414.839	Hydrophilic surface: 31.482

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.