MMsINC Database Search


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

MMsINC code: MMs03918299

Type: Neutral
Formula: C₁₅H₁₂O₂

SMILES:

OC(=O)\C=C/c1c2c3c(CCc3ccc2)cc1

InChI:

InChI=1/C15H12O2/c16-14(17)9-8-10-4-5-12-7-6-11-2-1-3-13(10)15(11)12/h1-5,8-9H,6-7H2,(H,16,17)/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6295 kcal/mol

Physical Properties
Molecular Weight: 224.259 g/mol	logS: -4.58378	SlogP: 3.03614	Reactive groups: 0

Topological Properties
Globularity: 0.0750472	Sterimol/B1: 2.54031	Sterimol/B2: 2.81161	Sterimol/B3: 3.11888
Sterimol/B4: 7.13047	Sterimol/L: 12.2063

Surface and Volume Properties
Accessible surface: 418.546	Positive charged surface: 250.85	Negative charged surface: 159.626	Volume: 218.625
Hydrophobic surface: 337.316	Hydrophilic surface: 81.23

Pharmacophoric Properties
Hydrogen bond donors: 2	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.