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MMsINC code: MMs01970517

Type: Ionized
Formula: C₁₉H₁₉FNO₃-

SMILES:

Fc1cc(ccc1-c1ccccc1)C(C(=O)NC(CC)C(=O)[O-])C

InChI:

InChI=1/C19H20FNO3/c1-3-17(19(23)24)21-18(22)12(2)14-9-10-15(16(20)11-14)13-7-5-4-6-8-13/h4-12,17H,3H2,1-2H3,(H,21,22)(H,23,24)/p-1/t12-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0325 kcal/mol

Physical Properties
Molecular Weight: 328.363 g/mol	logS: -5.30088	SlogP: 2.2409	Reactive groups: 0

Topological Properties
Globularity: 0.0730308	Sterimol/B1: 2.77962	Sterimol/B2: 4.19578	Sterimol/B3: 4.43616
Sterimol/B4: 5.66476	Sterimol/L: 17.5118

Surface and Volume Properties
Accessible surface: 580.8	Positive charged surface: 313.895	Negative charged surface: 262.628	Volume: 319.125
Hydrophobic surface: 441.787	Hydrophilic surface: 139.013

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

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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Parent related molecule:

MMs01970516
IBS-ZINC06760090