MMsINC Database Search


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MMsINC code: MMs01411451

Type: Neutral
Formula: C₁₈H₁₇F₂NO₃

SMILES:

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

InChI:

InChI=1/C18H17F2NO3/c1-11(2)12-3-5-13(6-4-12)18(23)24-10-17(22)21-16-8-7-14(19)9-15(16)20/h3-9,11H,10H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2979 kcal/mol

Physical Properties
Molecular Weight: 333.334 g/mol	logS: -5.85736	SlogP: 3.8837	Reactive groups: 0

Topological Properties
Globularity: 0.0262851	Sterimol/B1: 2.41492	Sterimol/B2: 3.1808	Sterimol/B3: 4.82431
Sterimol/B4: 6.22029	Sterimol/L: 18.3191

Surface and Volume Properties
Accessible surface: 589.108	Positive charged surface: 332.911	Negative charged surface: 256.197	Volume: 303.5
Hydrophobic surface: 468.164	Hydrophilic surface: 120.944

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.