MMsINC Database Search


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

MMsINC code: MMs03494320

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O1CC(Cc2c1cc(OC)cc2)c1ccc(O)cc1

InChI:

InChI=1/C16H16O3/c1-18-15-7-4-12-8-13(10-19-16(12)9-15)11-2-5-14(17)6-3-11/h2-7,9,13,17H,8,10H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3548 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -3.01149	SlogP: 3.11947	Reactive groups: 0

Topological Properties
Globularity: 0.0591068	Sterimol/B1: 3.48525	Sterimol/B2: 3.57568	Sterimol/B3: 3.77987
Sterimol/B4: 4.24926	Sterimol/L: 17.0324

Surface and Volume Properties
Accessible surface: 490.633	Positive charged surface: 334.644	Negative charged surface: 155.99	Volume: 251.625
Hydrophobic surface: 418.447	Hydrophilic surface: 72.186

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.