MMsINC Database Search


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

MMsINC code: MMs00634202

Type: Neutral
Formula: C₁₆H₁₆O₄

SMILES:

O1c2cc(C)c(OC(=O)C)cc2C2=C(CCCC2)C1=O

InChI:

InChI=1/C16H16O4/c1-9-7-15-13(8-14(9)19-10(2)17)11-5-3-4-6-12(11)16(18)20-15/h7-8H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9261 kcal/mol

Physical Properties
Molecular Weight: 272.3 g/mol	logS: -4.56074	SlogP: 3.16692	Reactive groups: 0

Topological Properties
Globularity: 0.0373563	Sterimol/B1: 2.62719	Sterimol/B2: 2.91089	Sterimol/B3: 3.57455
Sterimol/B4: 6.28418	Sterimol/L: 14.2086

Surface and Volume Properties
Accessible surface: 484.015	Positive charged surface: 306.644	Negative charged surface: 177.372	Volume: 257.25
Hydrophobic surface: 389.094	Hydrophilic surface: 94.921

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.