MMsINC Database Search


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MMsINC code: MMs01451353

Type: Neutral
Formula: C₁₇H₁₅F₂NO₃

SMILES:

Fc1cc(F)ccc1NC(=O)COC(=O)c1cccc(C)c1C

InChI:

InChI=1/C17H15F2NO3/c1-10-4-3-5-13(11(10)2)17(22)23-9-16(21)20-15-7-6-12(18)8-14(15)19/h3-8H,9H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1057 kcal/mol

Physical Properties
Molecular Weight: 319.307 g/mol	logS: -5.30084	SlogP: 3.37714	Reactive groups: 0

Topological Properties
Globularity: 0.0100482	Sterimol/B1: 2.50114	Sterimol/B2: 2.65458	Sterimol/B3: 3.79888
Sterimol/B4: 4.99983	Sterimol/L: 18.2169

Surface and Volume Properties
Accessible surface: 555.075	Positive charged surface: 307.085	Negative charged surface: 247.99	Volume: 285.25
Hydrophobic surface: 482.709	Hydrophilic surface: 72.366

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.