MMsINC Database Search


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

MMsINC code: MMs01080816

Type: Neutral
Formula: C₁₆H₁₆O₄

SMILES:

O(C(=O)C(O)(c1ccccc1)c1ccccc1)CCO

InChI:

InChI=1/C16H16O4/c17-11-12-20-15(18)16(19,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,17,19H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.526 kcal/mol

Physical Properties
Molecular Weight: 272.3 g/mol	logS: -3.12943	SlogP: 1.7695	Reactive groups: 0

Topological Properties
Globularity: 0.225552	Sterimol/B1: 2.30301	Sterimol/B2: 3.39632	Sterimol/B3: 4.32829
Sterimol/B4: 8.43036	Sterimol/L: 13.5235

Surface and Volume Properties
Accessible surface: 512.262	Positive charged surface: 317.035	Negative charged surface: 195.227	Volume: 262.125
Hydrophobic surface: 416.336	Hydrophilic surface: 95.926

Pharmacophoric Properties
Hydrogen bond donors: 2	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.