MMsINC Database Search


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

MMsINC code: MMs00005061

Type: Neutral
Formula: C₁₅H₁₄O₂

SMILES:

O(C(C(=O)c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C15H14O2/c1-17-15(13-10-6-3-7-11-13)14(16)12-8-4-2-5-9-12/h2-11,15H,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2961 kcal/mol

Physical Properties
Molecular Weight: 226.275 g/mol	logS: -3.60033	SlogP: 3.3525	Reactive groups: 0

Topological Properties
Globularity: 0.229339	Sterimol/B1: 2.27419	Sterimol/B2: 2.8944	Sterimol/B3: 4.6134
Sterimol/B4: 7.76574	Sterimol/L: 11.5594

Surface and Volume Properties
Accessible surface: 455.644	Positive charged surface: 273.768	Negative charged surface: 181.876	Volume: 232.75
Hydrophobic surface: 420.213	Hydrophilic surface: 35.431

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.