MMsINC Database Search


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MMsINC code: MMs00472484

Type: Ionized
Formula: C₁₆H₁₄FN₂O₃-

SMILES:

Fc1ccccc1NC(=O)NC(Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C16H15FN2O3/c17-12-8-4-5-9-13(12)18-16(22)19-14(15(20)21)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,20,21)(H2,18,19,22)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4378 kcal/mol

Physical Properties
Molecular Weight: 301.297 g/mol	logS: -3.80883	SlogP: 1.30837	Reactive groups: 0

Topological Properties
Globularity: 0.131029	Sterimol/B1: 2.51311	Sterimol/B2: 3.42593	Sterimol/B3: 3.71728
Sterimol/B4: 9.02336	Sterimol/L: 13.5511

Surface and Volume Properties
Accessible surface: 518.456	Positive charged surface: 275.508	Negative charged surface: 242.947	Volume: 277.125
Hydrophobic surface: 392.655	Hydrophilic surface: 125.801

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00472483
AURORAFEINCHEMIE-ZINC05156981