MMsINC Database Search


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

MMsINC code: MMs02091584

Type: Neutral
Formula: C₁₆H₁₆O₄

SMILES:

O1c2c(ccc(OCC=C)c2OCC=C)C(=CC1=O)C

InChI:

InChI=1/C16H16O4/c1-4-8-18-13-7-6-12-11(3)10-14(17)20-15(12)16(13)19-9-5-2/h4-7,10H,1-2,8-9H2,3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6507 kcal/mol

Physical Properties
Molecular Weight: 272.3 g/mol	logS: -4.19462	SlogP: 3.1385	Reactive groups: 0

Topological Properties
Globularity: 0.0396401	Sterimol/B1: 2.32096	Sterimol/B2: 2.43739	Sterimol/B3: 3.04333
Sterimol/B4: 9.24477	Sterimol/L: 14.4168

Surface and Volume Properties
Accessible surface: 533.287	Positive charged surface: 306.773	Negative charged surface: 226.514	Volume: 267.5
Hydrophobic surface: 347.882	Hydrophilic surface: 185.405

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