MMsINC Database Search


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MMsINC code: MMs01536481

Type: Neutral
Formula: C₂₁H₁₅F₂NO₄

SMILES:

Fc1cc(F)ccc1NC(=O)COC(=O)c1ccc(cc1)-c1ccc(O)cc1

InChI:

InChI=1/C21H15F2NO4/c22-16-7-10-19(18(23)11-16)24-20(26)12-28-21(27)15-3-1-13(2-4-15)14-5-8-17(25)9-6-14/h1-11,25H,12H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.995 kcal/mol

Physical Properties
Molecular Weight: 383.35 g/mol	logS: -6.41743	SlogP: 4.1329	Reactive groups: 0

Topological Properties
Globularity: 0.00716615	Sterimol/B1: 2.63967	Sterimol/B2: 2.88829	Sterimol/B3: 3.1714
Sterimol/B4: 6.39442	Sterimol/L: 21.201

Surface and Volume Properties
Accessible surface: 640.729	Positive charged surface: 320.899	Negative charged surface: 308.759	Volume: 334.75
Hydrophobic surface: 507.013	Hydrophilic surface: 133.716

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.