MMsINC Database Search


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

MMsINC code: MMs02513743

Type: Neutral
Formula: C₂₄H₁₈O₄

SMILES:

Oc1cc(O)c(cc1C(=O)\C=C/c1ccccc1)C(=O)\C=C/c1ccccc1

InChI:

InChI=1/C24H18O4/c25-21(13-11-17-7-3-1-4-8-17)19-15-20(24(28)16-23(19)27)22(26)14-12-18-9-5-2-6-10-18/h1-16,27-28H/b13-11-,14-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.633 kcal/mol

Physical Properties
Molecular Weight: 370.404 g/mol	logS: -5.81824	SlogP: 4.89	Reactive groups: 1

Topological Properties
Globularity: 0.0409282	Sterimol/B1: 3.33961	Sterimol/B2: 4.02295	Sterimol/B3: 4.80011
Sterimol/B4: 5.29347	Sterimol/L: 19.3081

Surface and Volume Properties
Accessible surface: 647.693	Positive charged surface: 376.69	Negative charged surface: 271.003	Volume: 356.875
Hydrophobic surface: 546.579	Hydrophilic surface: 101.114

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.