MMsINC Database Search


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MMsINC code: MMs00778486

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.384 kcal/mol

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

Topological Properties
Globularity: 0.396845	Sterimol/B1: 2.55733	Sterimol/B2: 2.55818	Sterimol/B3: 6.78716
Sterimol/B4: 9.59497	Sterimol/L: 13.8247

Surface and Volume Properties
Accessible surface: 577.053	Positive charged surface: 298.806	Negative charged surface: 278.247	Volume: 337.125
Hydrophobic surface: 548.628	Hydrophilic surface: 28.425

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

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Parent related molecule:

MMs00778483
CHEMBRIDGE-ZINC04702213