MMsINC Database Search


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

MMsINC code: MMs03344594

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O(c1ccc(cc1)C(CC(O)=O)C)c1ccccc1

InChI:

InChI=1/C16H16O3/c1-12(11-16(17)18)13-7-9-15(10-8-13)19-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8814 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -3.5956	SlogP: 4.0571	Reactive groups: 0

Topological Properties
Globularity: 0.0847275	Sterimol/B1: 2.17409	Sterimol/B2: 2.3677	Sterimol/B3: 4.90865
Sterimol/B4: 5.40425	Sterimol/L: 15.9296

Surface and Volume Properties
Accessible surface: 497.109	Positive charged surface: 292.34	Negative charged surface: 204.769	Volume: 255.25
Hydrophobic surface: 387.294	Hydrophilic surface: 109.815

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs03344595
PUBCHEM-ZINC05677218