MMsINC Database Search


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

MMsINC code: MMs03761082

Type: Neutral
Formula: C₁₆H₁₄O₂

SMILES:

o1c2c(c3c1cccc3)c(CC=C)c(OC)cc2

InChI:

InChI=1/C16H14O2/c1-3-6-11-13(17-2)9-10-15-16(11)12-7-4-5-8-14(12)18-15/h3-5,7-10H,1,6H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4953 kcal/mol

Physical Properties
Molecular Weight: 238.286 g/mol	logS: -5.88543	SlogP: 4.32307	Reactive groups: 0

Topological Properties
Globularity: 0.0496378	Sterimol/B1: 2.5259	Sterimol/B2: 3.4448	Sterimol/B3: 4.90435
Sterimol/B4: 5.44052	Sterimol/L: 13.7687

Surface and Volume Properties
Accessible surface: 454.243	Positive charged surface: 284.812	Negative charged surface: 158.709	Volume: 241.375
Hydrophobic surface: 398.3	Hydrophilic surface: 55.943

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.