MMsINC Database Search


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MMsINC code: MMs00636076

Type: Ionized
Formula: C₁₅H₁₇FNO₃-

SMILES:

Fc1cccc(NC(=O)C2CCCCC2C(=O)[O-])c1C

InChI:

InChI=1/C15H18FNO3/c1-9-12(16)7-4-8-13(9)17-14(18)10-5-2-3-6-11(10)15(19)20/h4,7-8,10-11H,2-3,5-6H2,1H3,(H,17,18)(H,19,20)/p-1/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.1314 kcal/mol

Physical Properties
Molecular Weight: 278.303 g/mol	logS: -3.39449	SlogP: 1.62892	Reactive groups: 0

Topological Properties
Globularity: 0.0541528	Sterimol/B1: 2.59586	Sterimol/B2: 2.68569	Sterimol/B3: 3.87506
Sterimol/B4: 6.46029	Sterimol/L: 14.5095

Surface and Volume Properties
Accessible surface: 470.237	Positive charged surface: 289.582	Negative charged surface: 180.656	Volume: 257.625
Hydrophobic surface: 392.326	Hydrophilic surface: 77.911

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:

MMs00636075
CHEMBRIDGE-ZINC00620310