MMsINC Database Search


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

MMsINC code: MMs02843179

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O(C)c1c2c(cccc2)c(cc1)C(OC(=O)C)C=C

InChI:

InChI=1/C16H16O3/c1-4-15(19-11(2)17)14-9-10-16(18-3)13-8-6-5-7-12(13)14/h4-10,15H,1H2,2-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7016 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -4.19846	SlogP: 3.7341	Reactive groups: 0

Topological Properties
Globularity: 0.118912	Sterimol/B1: 2.19181	Sterimol/B2: 3.4552	Sterimol/B3: 5.8969
Sterimol/B4: 7.05359	Sterimol/L: 13.4362

Surface and Volume Properties
Accessible surface: 495.599	Positive charged surface: 297.239	Negative charged surface: 187.37	Volume: 258
Hydrophobic surface: 418.148	Hydrophilic surface: 77.451

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.