MMsINC Database Search


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

MMsINC code: MMs03502862

Type: Neutral
Formula: C₁₆H₁₆O₄

SMILES:

OC(=O)C(C)c1cc2c(cc(cc2)C(C(O)=O)C)cc1

InChI:

InChI=1/C16H16O4/c1-9(15(17)18)11-3-5-14-8-12(10(2)16(19)20)4-6-13(14)7-11/h3-10H,1-2H3,(H,17,18)(H,19,20)/t9-,10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5116 kcal/mol

Physical Properties
Molecular Weight: 272.3 g/mol	logS: -3.72804	SlogP: 3.216	Reactive groups: 0

Topological Properties
Globularity: 0.0819837	Sterimol/B1: 2.25963	Sterimol/B2: 3.82842	Sterimol/B3: 4.41322
Sterimol/B4: 5.04592	Sterimol/L: 15.4914

Surface and Volume Properties
Accessible surface: 501.441	Positive charged surface: 295.175	Negative charged surface: 195.696	Volume: 259
Hydrophobic surface: 288.847	Hydrophilic surface: 212.594

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03502863
PUBCHEM-ZINC06030361