MMsINC Database Search


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MMsINC code: MMs01500683

Type: Neutral
Formula: C₁₈H₁₆F₃NO₄

SMILES:

Fc1ccc(cc1)C(NC(=O)COC(=O)c1ccc(OC(F)F)cc1)C

InChI:

InChI=1/C18H16F3NO4/c1-11(12-2-6-14(19)7-3-12)22-16(23)10-25-17(24)13-4-8-15(9-5-13)26-18(20)21/h2-9,11,18H,10H2,1H3,(H,22,23)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2674 kcal/mol

Physical Properties
Molecular Weight: 367.323 g/mol	logS: -4.46352	SlogP: 3.9767	Reactive groups: 0

Topological Properties
Globularity: 0.0331175	Sterimol/B1: 2.1179	Sterimol/B2: 2.31535	Sterimol/B3: 5.34192
Sterimol/B4: 5.93015	Sterimol/L: 20.1979

Surface and Volume Properties
Accessible surface: 613.963	Positive charged surface: 320.792	Negative charged surface: 293.171	Volume: 315.25
Hydrophobic surface: 427.594	Hydrophilic surface: 186.369

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.