MMsINC Database Search


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

MMsINC code: MMs00778489

Type: Tautomer
Formula: C₂₃H₁₇FO₃

SMILES:

Fc1cc2c(Oc3c(cccc3)C2C(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/h2-13,21-22H,1H3/t21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4436 kcal/mol

Physical Properties
Molecular Weight: 360.384 g/mol	logS: -6.10074	SlogP: 5.1514	Reactive groups: 0

Topological Properties
Globularity: 0.176987	Sterimol/B1: 2.20439	Sterimol/B2: 3.9668	Sterimol/B3: 4.27348
Sterimol/B4: 9.89113	Sterimol/L: 14.765

Surface and Volume Properties
Accessible surface: 560.278	Positive charged surface: 286.733	Negative charged surface: 273.544	Volume: 336.75
Hydrophobic surface: 522.138	Hydrophilic surface: 38.14

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

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:

Parent related molecule:

MMs00778488
CHEMBRIDGE-ZINC04702214