MMsINC Database Search


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MMsINC code: MMs03077266

Type: Neutral
Formula: C₂₀H₁₉F₂NO₄

SMILES:

Fc1cc(cc(F)c1)C(=O)NC1c2cc(ccc2OC(C)(C)C1O)C(=O)C

InChI:

InChI=1/C20H19F2NO4/c1-10(24)11-4-5-16-15(8-11)17(18(25)20(2,3)27-16)23-19(26)12-6-13(21)9-14(22)7-12/h4-9,17-18,25H,1-3H3,(H,23,26)/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1354 kcal/mol

Physical Properties
Molecular Weight: 375.371 g/mol	logS: -4.85224	SlogP: 3.2659	Reactive groups: 0

Topological Properties
Globularity: 0.150029	Sterimol/B1: 2.45279	Sterimol/B2: 4.08649	Sterimol/B3: 4.14716
Sterimol/B4: 8.96844	Sterimol/L: 15.6818

Surface and Volume Properties
Accessible surface: 591.869	Positive charged surface: 312.353	Negative charged surface: 279.516	Volume: 331.875
Hydrophobic surface: 451.224	Hydrophilic surface: 140.645

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.