MMsINC Database Search


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MMsINC code: MMs02765469

Type: Ionized
Formula: C₁₅H₁₇FNO₃-

SMILES:

Fc1cc(NC(=O)C2CCCCC2C(=O)[O-])ccc1C

InChI:

InChI=1/C15H18FNO3/c1-9-6-7-10(8-13(9)16)17-14(18)11-4-2-3-5-12(11)15(19)20/h6-8,11-12H,2-5H2,1H3,(H,17,18)(H,19,20)/p-1/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.1189 kcal/mol

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

Topological Properties
Globularity: 0.0742859	Sterimol/B1: 3.15577	Sterimol/B2: 3.43973	Sterimol/B3: 3.97321
Sterimol/B4: 5.53825	Sterimol/L: 14.484

Surface and Volume Properties
Accessible surface: 486.026	Positive charged surface: 295.049	Negative charged surface: 190.977	Volume: 255.875
Hydrophobic surface: 404.011	Hydrophilic surface: 82.015

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:

MMs02765468
PUBCHEM-ZINC01078438