MMsINC Database Search


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MMsINC code: MMs01411457

Type: Neutral
Formula: C₁₈H₁₇F₂NO₃

SMILES:

Fc1cccc(F)c1NC(=O)COC(=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C18H17F2NO3/c1-11(2)12-6-8-13(9-7-12)18(23)24-10-16(22)21-17-14(19)4-3-5-15(17)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)=95.7022 kcal/mol

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

Topological Properties
Globularity: 0.0460287	Sterimol/B1: 2.60049	Sterimol/B2: 2.65231	Sterimol/B3: 5.08226
Sterimol/B4: 6.16828	Sterimol/L: 17.9959

Surface and Volume Properties
Accessible surface: 597.304	Positive charged surface: 336.906	Negative charged surface: 260.399	Volume: 305.125
Hydrophobic surface: 470.302	Hydrophilic surface: 127.002

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.