MMsINC Database Search


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MMsINC code: MMs01246705

Type: Neutral
Formula: C₁₉H₁₈F₃NO₄

SMILES:

FC(F)(F)c1ccccc1NC(=O)COC(=O)COc1cc(C)c(cc1)C

InChI:

InChI=1/C19H18F3NO4/c1-12-7-8-14(9-13(12)2)26-11-18(25)27-10-17(24)23-16-6-4-3-5-15(16)19(20,21)22/h3-9H,10-11H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.582 kcal/mol

Physical Properties
Molecular Weight: 381.35 g/mol	logS: -5.84425	SlogP: 4.19444	Reactive groups: 1

Topological Properties
Globularity: 0.00997123	Sterimol/B1: 2.83356	Sterimol/B2: 3.12649	Sterimol/B3: 3.4343
Sterimol/B4: 5.51537	Sterimol/L: 20.4461

Surface and Volume Properties
Accessible surface: 645.427	Positive charged surface: 329.685	Negative charged surface: 315.742	Volume: 331.25
Hydrophobic surface: 465.711	Hydrophilic surface: 179.716

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.