MMsINC Database Search


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MMsINC code: MMs01256357

Type: Neutral
Formula: C₁₇H₁₇F₂NO₃

SMILES:

Fc1cc(F)ccc1NC(=O)CCOc1ccccc1OCC

InChI:

InChI=1/C17H17F2NO3/c1-2-22-15-5-3-4-6-16(15)23-10-9-17(21)20-14-8-7-12(18)11-13(14)19/h3-8,11H,2,9-10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1389 kcal/mol

Physical Properties
Molecular Weight: 321.323 g/mol	logS: -4.28116	SlogP: 3.7711	Reactive groups: 0

Topological Properties
Globularity: 0.0145141	Sterimol/B1: 1.969	Sterimol/B2: 2.5363	Sterimol/B3: 2.86321
Sterimol/B4: 8.42528	Sterimol/L: 18.1268

Surface and Volume Properties
Accessible surface: 586.403	Positive charged surface: 352.817	Negative charged surface: 233.586	Volume: 293.125
Hydrophobic surface: 511.254	Hydrophilic surface: 75.149

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.