MMsINC Database Search


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

MMsINC code: MMs00588544

Type: Neutral
Formula: C₁₆H₁₂O₄

SMILES:

O1C=C(Oc2cc(ccc2)C)C(=O)c2c1cc(O)cc2

InChI:

InChI=1/C16H12O4/c1-10-3-2-4-12(7-10)20-15-9-19-14-8-11(17)5-6-13(14)16(15)18/h2-9,17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1146 kcal/mol

Physical Properties
Molecular Weight: 268.268 g/mol	logS: -4.4125	SlogP: 3.19612	Reactive groups: 1

Topological Properties
Globularity: 0.0824127	Sterimol/B1: 2.41743	Sterimol/B2: 2.54233	Sterimol/B3: 4.82122
Sterimol/B4: 5.76507	Sterimol/L: 14.8314

Surface and Volume Properties
Accessible surface: 491.566	Positive charged surface: 270.567	Negative charged surface: 220.999	Volume: 247.875
Hydrophobic surface: 400.538	Hydrophilic surface: 91.028

Pharmacophoric Properties
Hydrogen bond donors: 1	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.