MMsINC Database Search


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

MMsINC code: MMs02750509

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O(C)c1cc(O)c(cc1)C(=O)CCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7844 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -3.08951	SlogP: 3.21627	Reactive groups: 0

Topological Properties
Globularity: 0.0554205	Sterimol/B1: 1.969	Sterimol/B2: 3.62597	Sterimol/B3: 3.6913
Sterimol/B4: 6.93203	Sterimol/L: 16.0131

Surface and Volume Properties
Accessible surface: 511.247	Positive charged surface: 329.175	Negative charged surface: 182.072	Volume: 256.875
Hydrophobic surface: 429.861	Hydrophilic surface: 81.386

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.