MMsINC Database Search


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

MMsINC code: MMs02881985

Type: Neutral
Formula: C₂₅H₁₆O₃

SMILES:

Oc1c(c(c-2c(c1O)C(=O)c1c-2cccc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H16O3/c26-23-18-14-8-7-13-17(18)21-19(15-9-3-1-4-10-15)20(16-11-5-2-6-12-16)24(27)25(28)22(21)23/h1-14,27-28H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.573 kcal/mol

Physical Properties
Molecular Weight: 364.4 g/mol	logS: -8.36743	SlogP: 5.6432	Reactive groups: 0

Topological Properties
Globularity: 0.0951268	Sterimol/B1: 2.5378	Sterimol/B2: 3.42307	Sterimol/B3: 3.83963
Sterimol/B4: 9.97257	Sterimol/L: 15.3462

Surface and Volume Properties
Accessible surface: 576.724	Positive charged surface: 333.685	Negative charged surface: 232.778	Volume: 348.75
Hydrophobic surface: 456.115	Hydrophilic surface: 120.609

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.