MMsINC Database Search


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

MMsINC code: MMs02126616

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)Cc1ccccc1

InChI:

InChI=1/C16H16O3/c1-18-15-9-8-13(11-16(15)19-2)14(17)10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7653 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -3.61992	SlogP: 3.12917	Reactive groups: 0

Topological Properties
Globularity: 0.0579282	Sterimol/B1: 2.07928	Sterimol/B2: 3.6179	Sterimol/B3: 3.61814
Sterimol/B4: 7.42509	Sterimol/L: 16.1188

Surface and Volume Properties
Accessible surface: 512.284	Positive charged surface: 352.426	Negative charged surface: 159.858	Volume: 259.125
Hydrophobic surface: 467.647	Hydrophilic surface: 44.637

Pharmacophoric Properties
Hydrogen bond donors: 0	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.