MMsINC Database Search


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MMsINC code: MMs00806751

Type: Neutral
Formula: C₁₇H₁₅F₂NO₄

SMILES:

Fc1cc(F)ccc1NC(=O)COc1ccc(cc1OCC)C=O

InChI:

InChI=1/C17H15F2NO4/c1-2-23-16-7-11(9-21)3-6-15(16)24-10-17(22)20-14-5-4-12(18)8-13(14)19/h3-9H,2,10H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6395 kcal/mol

Physical Properties
Molecular Weight: 335.306 g/mol	logS: -4.40535	SlogP: 3.1935	Reactive groups: 1

Topological Properties
Globularity: 0.0158215	Sterimol/B1: 2.12273	Sterimol/B2: 2.47747	Sterimol/B3: 2.97265
Sterimol/B4: 8.99861	Sterimol/L: 17.426

Surface and Volume Properties
Accessible surface: 586.74	Positive charged surface: 345.867	Negative charged surface: 240.873	Volume: 295.25
Hydrophobic surface: 445.823	Hydrophilic surface: 140.917

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.