MMsINC Database Search


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

MMsINC code: MMs00605588

Type: Neutral
Formula: C₁₈H₁₆O₄

SMILES:

O1C=C(Oc2ccc(cc2)C(C)C)C(=O)c2c1cc(O)cc2

InChI:

InChI=1/C18H16O4/c1-11(2)12-3-6-14(7-4-12)22-17-10-21-16-9-13(19)5-8-15(16)18(17)20/h3-11,19H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0071 kcal/mol

Physical Properties
Molecular Weight: 296.322 g/mol	logS: -5.44294	SlogP: 4.0111	Reactive groups: 1

Topological Properties
Globularity: 0.0426399	Sterimol/B1: 3.46543	Sterimol/B2: 3.96918	Sterimol/B3: 4.142
Sterimol/B4: 4.5577	Sterimol/L: 17.0516

Surface and Volume Properties
Accessible surface: 539.201	Positive charged surface: 316.214	Negative charged surface: 222.988	Volume: 280.5
Hydrophobic surface: 404.066	Hydrophilic surface: 135.135

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.