MMsINC Database Search


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MMsINC code: MMs02747918

Type: Neutral
Formula: C₁₉H₁₄F₃NO₄

SMILES:

Fc1c(F)c2N(C=C(C(OCC)=O)C(=O)c2cc1F)c1ccccc1CO

InChI:

InChI=1/C19H14F3NO4/c1-2-27-19(26)12-8-23(14-6-4-3-5-10(14)9-24)17-11(18(12)25)7-13(20)15(21)16(17)22/h3-8,24H,2,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6659 kcal/mol

Physical Properties
Molecular Weight: 377.318 g/mol	logS: -5.2634	SlogP: 3.644	Reactive groups: 1

Topological Properties
Globularity: 0.135263	Sterimol/B1: 3.5772	Sterimol/B2: 4.48309	Sterimol/B3: 5.09339
Sterimol/B4: 7.46525	Sterimol/L: 15.6535

Surface and Volume Properties
Accessible surface: 572.513	Positive charged surface: 330.809	Negative charged surface: 241.705	Volume: 315.125
Hydrophobic surface: 428.06	Hydrophilic surface: 144.453

Pharmacophoric Properties
Hydrogen bond donors: 1	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.