MMsINC Database Search


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

MMsINC code: MMs02355619

Type: Neutral
Formula: C₁₃H₁₂O

SMILES:

Oc1ccc(cc1-c1ccccc1)C

InChI:

InChI=1/C13H12O/c1-10-7-8-13(14)12(9-10)11-5-3-2-4-6-11/h2-9,14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7913 kcal/mol

Physical Properties
Molecular Weight: 184.238 g/mol	logS: -3.92323	SlogP: 3.36762	Reactive groups: 0

Topological Properties
Globularity: 0.0726014	Sterimol/B1: 2.43458	Sterimol/B2: 2.56647	Sterimol/B3: 3.18891
Sterimol/B4: 5.89418	Sterimol/L: 12.3885

Surface and Volume Properties
Accessible surface: 403.099	Positive charged surface: 232.206	Negative charged surface: 167.704	Volume: 195.25
Hydrophobic surface: 363.758	Hydrophilic surface: 39.341

Pharmacophoric Properties
Hydrogen bond donors: 1	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.