MMsINC Database Search


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

MMsINC code: MMs02676587

Type: Neutral
Formula: C₁₅H₁₆O₃

SMILES:

O(C)c1cc(OCc2ccccc2)ccc1CO

InChI:

InChI=1/C15H16O3/c1-17-15-9-14(8-7-13(15)10-16)18-11-12-5-3-2-4-6-12/h2-9,16H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9216 kcal/mol

Physical Properties
Molecular Weight: 244.29 g/mol	logS: -3.02456	SlogP: 3.2993	Reactive groups: 0

Topological Properties
Globularity: 0.0593863	Sterimol/B1: 2.20276	Sterimol/B2: 3.61626	Sterimol/B3: 3.62187
Sterimol/B4: 7.20935	Sterimol/L: 15.408

Surface and Volume Properties
Accessible surface: 500.529	Positive charged surface: 343.523	Negative charged surface: 157.006	Volume: 245.25
Hydrophobic surface: 432.166	Hydrophilic surface: 68.363

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.