MMsINC Database Search


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

MMsINC code: MMs02300499

Type: Neutral
Formula: C₁₅H₁₄O

SMILES:

OC\C(=C/c1ccccc1)\c1ccccc1

InChI:

InChI=1/C15H14O/c16-12-15(14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-11,16H,12H2/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0918 kcal/mol

Physical Properties
Molecular Weight: 210.276 g/mol	logS: -3.43921	SlogP: 3.2195	Reactive groups: 0

Topological Properties
Globularity: 0.088127	Sterimol/B1: 2.69902	Sterimol/B2: 3.6986	Sterimol/B3: 4.00886
Sterimol/B4: 4.51878	Sterimol/L: 14.3071

Surface and Volume Properties
Accessible surface: 453.64	Positive charged surface: 263.151	Negative charged surface: 190.489	Volume: 224.25
Hydrophobic surface: 397.583	Hydrophilic surface: 56.057

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.