MMsINC Database Search


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

MMsINC code: MMs02261445

Type: Neutral
Formula: C₁₆H₁₂O₄

SMILES:

O1c2cc(OC(=O)C)ccc2-c2c(ccc(c2)C)C1=O

InChI:

InChI=1/C16H12O4/c1-9-3-5-13-14(7-9)12-6-4-11(19-10(2)17)8-15(12)20-16(13)18/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7604 kcal/mol

Physical Properties
Molecular Weight: 268.268 g/mol	logS: -5.519	SlogP: 3.11992	Reactive groups: 0

Topological Properties
Globularity: 0.0213787	Sterimol/B1: 2.32694	Sterimol/B2: 2.96794	Sterimol/B3: 3.05435
Sterimol/B4: 7.19692	Sterimol/L: 15.3095

Surface and Volume Properties
Accessible surface: 481.448	Positive charged surface: 253.432	Negative charged surface: 218.343	Volume: 248
Hydrophobic surface: 376.922	Hydrophilic surface: 104.526

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.