MMsINC Database Search


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MMsINC code: MMs00766153

Type: Ionized
Formula: C₁₆H₁₃FNO₃-

SMILES:

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

InChI:

InChI=1/C16H14FNO3/c17-12-6-8-13(9-7-12)18-14(16(20)21)10-15(19)11-4-2-1-3-5-11/h1-9,14,18H,10H2,(H,20,21)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0475 kcal/mol

Physical Properties
Molecular Weight: 286.282 g/mol	logS: -3.71378	SlogP: 1.6291	Reactive groups: 0

Topological Properties
Globularity: 0.28828	Sterimol/B1: 3.44154	Sterimol/B2: 4.15599	Sterimol/B3: 4.64891
Sterimol/B4: 6.97572	Sterimol/L: 12.0357

Surface and Volume Properties
Accessible surface: 477.945	Positive charged surface: 233.778	Negative charged surface: 244.167	Volume: 264.75
Hydrophobic surface: 359.358	Hydrophilic surface: 118.587

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00766152
CHEMBRIDGE-ZINC04197488