MMsINC Database Search


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

MMsINC code: MMs02791836

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O(Cc1ccccc1-c1cc(ccc1)CC(O)=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7366 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -3.95833	SlogP: 3.39347	Reactive groups: 0

Topological Properties
Globularity: 0.153391	Sterimol/B1: 1.969	Sterimol/B2: 3.36518	Sterimol/B3: 4.87656
Sterimol/B4: 8.71589	Sterimol/L: 13.0497

Surface and Volume Properties
Accessible surface: 500.095	Positive charged surface: 327.642	Negative charged surface: 168.097	Volume: 257
Hydrophobic surface: 402.77	Hydrophilic surface: 97.325

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

MMs02791837
PUBCHEM-ZINC01257832