MMsINC Database Search


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

MMsINC code: MMs00778488

Type: Neutral
Formula: C₂₃H₁₇FO₃

SMILES:

Fc1cc2c(Oc3c(cccc3)C2/C(=C(/O)\c2ccccc2)/C(=O)C)cc1

InChI:

InChI=1/C23H17FO3/c1-14(25)21(23(26)15-7-3-2-4-8-15)22-17-9-5-6-10-19(17)27-20-12-11-16(24)13-18(20)22/h2-13,22,26H,1H3/b23-21-/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2779 kcal/mol

Physical Properties
Molecular Weight: 360.384 g/mol	logS: -6.2024	SlogP: 5.6216	Reactive groups: 1

Topological Properties
Globularity: 0.19763	Sterimol/B1: 2.1303	Sterimol/B2: 4.99712	Sterimol/B3: 5.99392
Sterimol/B4: 7.19986	Sterimol/L: 13.6156

Surface and Volume Properties
Accessible surface: 561.576	Positive charged surface: 294.763	Negative charged surface: 266.813	Volume: 337.5
Hydrophobic surface: 506.702	Hydrophilic surface: 54.874

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00778492 CHEMBRIDGE-ZINC04702214	MMs00778491 CHEMBRIDGE-ZINC04702214	MMs00778489 CHEMBRIDGE-ZINC04702214
MMs00778490 CHEMBRIDGE-ZINC04702214