MMsINC Database Search


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

MMsINC code: MMs02277226

Type: Neutral
Formula: C₁₇H₂₀O₃

SMILES:

Oc1ccc(cc1)C(CCCCO)c1ccc(O)cc1

InChI:

InChI=1/C17H20O3/c18-12-2-1-3-17(13-4-8-15(19)9-5-13)14-6-10-16(20)11-7-14/h4-11,17-20H,1-3,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3936 kcal/mol

Physical Properties
Molecular Weight: 272.344 g/mol	logS: -3.36814	SlogP: 3.3923	Reactive groups: 0

Topological Properties
Globularity: 0.173386	Sterimol/B1: 2.85264	Sterimol/B2: 3.85763	Sterimol/B3: 4.85639
Sterimol/B4: 7.4466	Sterimol/L: 14.9791

Surface and Volume Properties
Accessible surface: 534.722	Positive charged surface: 359.917	Negative charged surface: 174.805	Volume: 274.75
Hydrophobic surface: 377.847	Hydrophilic surface: 156.875

Pharmacophoric Properties
Hydrogen bond donors: 3	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.