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MMsINC code: MMs01267789

Type: Tautomer
Formula: C₂₁H₁₈FNO₄

SMILES:

Fc1ccc(NC(=O)C(CC2=CC(Oc3c2ccc(c3)C)=O)C(=O)C)cc1

InChI:

InChI=1/C21H18FNO4/c1-12-3-8-17-14(11-20(25)27-19(17)9-12)10-18(13(2)24)21(26)23-16-6-4-15(22)5-7-16/h3-9,11,18H,10H2,1-2H3,(H,23,26)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.914 kcal/mol

Physical Properties
Molecular Weight: 367.376 g/mol	logS: -5.52303	SlogP: 3.67052	Reactive groups: 0

Topological Properties
Globularity: 0.0608748	Sterimol/B1: 2.1724	Sterimol/B2: 2.613	Sterimol/B3: 4.5014
Sterimol/B4: 8.3419	Sterimol/L: 17.7363

Surface and Volume Properties
Accessible surface: 591.021	Positive charged surface: 310.405	Negative charged surface: 280.616	Volume: 334.875
Hydrophobic surface: 468.896	Hydrophilic surface: 122.125

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01267787
ENAMINE-ZINC02639075