MMsINC Database Search


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MMsINC code: MMs01442578

Type: Neutral
Formula: C₁₉H₁₃F₂NO₄

SMILES:

Fc1ccc(F)cc1NC(=O)COC(=O)c1ccc2c(cccc2)c1O

InChI:

InChI=1/C19H13F2NO4/c20-12-6-8-15(21)16(9-12)22-17(23)10-26-19(25)14-7-5-11-3-1-2-4-13(11)18(14)24/h1-9,24H,10H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.08 kcal/mol

Physical Properties
Molecular Weight: 357.312 g/mol	logS: -5.86893	SlogP: 3.6191	Reactive groups: 0

Topological Properties
Globularity: 0.00872667	Sterimol/B1: 2.57835	Sterimol/B2: 2.88603	Sterimol/B3: 3.33896
Sterimol/B4: 5.42592	Sterimol/L: 19.1088

Surface and Volume Properties
Accessible surface: 588	Positive charged surface: 302.835	Negative charged surface: 274.094	Volume: 305.625
Hydrophobic surface: 473.568	Hydrophilic surface: 114.432

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.