MMsINC Database Search


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

MMsINC code: MMs02345834

Type: Neutral
Formula: C₁₆H₁₄O

SMILES:

OCCc1c2c(cc3c1cccc3)cccc2

InChI:

InChI=1/C16H14O/c17-10-9-16-14-7-3-1-5-12(14)11-13-6-2-4-8-15(13)16/h1-8,11,17H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2823 kcal/mol

Physical Properties
Molecular Weight: 222.287 g/mol	logS: -4.97313	SlogP: 3.52777	Reactive groups: 0

Topological Properties
Globularity: 0.0551391	Sterimol/B1: 2.67874	Sterimol/B2: 2.75806	Sterimol/B3: 3.26877
Sterimol/B4: 7.61321	Sterimol/L: 12.0514

Surface and Volume Properties
Accessible surface: 438.831	Positive charged surface: 238.633	Negative charged surface: 179.769	Volume: 228.875
Hydrophobic surface: 385.437	Hydrophilic surface: 53.394

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.