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MMsINC code: MMs02627733

Type: Ionized
Formula: C₁₈H₁₇FNO₃-

SMILES:

Fc1ccc(NC(=O)CC(C(C)c2ccccc2)C(=O)[O-])cc1

InChI:

InChI=1/C18H18FNO3/c1-12(13-5-3-2-4-6-13)16(18(22)23)11-17(21)20-15-9-7-14(19)8-10-15/h2-10,12,16H,11H2,1H3,(H,20,21)(H,22,23)/p-1/t12-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7168 kcal/mol

Physical Properties
Molecular Weight: 314.336 g/mol	logS: -4.12123	SlogP: 2.3241	Reactive groups: 0

Topological Properties
Globularity: 0.0942805	Sterimol/B1: 2.47508	Sterimol/B2: 2.6604	Sterimol/B3: 4.90985
Sterimol/B4: 7.1134	Sterimol/L: 15.4751

Surface and Volume Properties
Accessible surface: 546.375	Positive charged surface: 279.326	Negative charged surface: 267.049	Volume: 299.625
Hydrophobic surface: 438.657	Hydrophilic surface: 107.718

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

search links for this molecule:

Parent related molecule:

MMs02627732
PUBCHEM-ZINC00031897