MMsINC Database Search


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MMsINC code: MMs01440076

Type: Neutral
Formula: C₁₉H₁₇F₂NO₃

SMILES:

Fc1cc(F)ccc1C(OCC(=O)NC1CCCc2c1cccc2)=O

InChI:

InChI=1/C19H17F2NO3/c20-13-8-9-15(16(21)10-13)19(24)25-11-18(23)22-17-7-3-5-12-4-1-2-6-14(12)17/h1-2,4,6,8-10,17H,3,5,7,11H2,(H,22,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7526 kcal/mol

Physical Properties
Molecular Weight: 345.345 g/mol	logS: -5.1979	SlogP: 3.41087	Reactive groups: 0

Topological Properties
Globularity: 0.0522629	Sterimol/B1: 2.46999	Sterimol/B2: 2.78327	Sterimol/B3: 4.54952
Sterimol/B4: 7.35335	Sterimol/L: 17.4288

Surface and Volume Properties
Accessible surface: 587.048	Positive charged surface: 333.295	Negative charged surface: 253.753	Volume: 308.625
Hydrophobic surface: 514.237	Hydrophilic surface: 72.811

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.