MMsINC Database Search


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MMsINC code: MMs03334579

Type: Neutral
Formula: C₁₇H₁₃FN₂O₃

SMILES:

Fc1ccc(cc1)C(=O)Nc1c2cc(ccc2[nH]c1C(O)=O)C

InChI:

InChI=1/C17H13FN2O3/c1-9-2-7-13-12(8-9)14(15(19-13)17(22)23)20-16(21)10-3-5-11(18)6-4-10/h2-8,19H,1H3,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1451 kcal/mol

Physical Properties
Molecular Weight: 312.3 g/mol	logS: -4.53599	SlogP: 3.56592	Reactive groups: 0

Topological Properties
Globularity: 0.0194449	Sterimol/B1: 1.969	Sterimol/B2: 2.35395	Sterimol/B3: 2.97557
Sterimol/B4: 10.4064	Sterimol/L: 14.82

Surface and Volume Properties
Accessible surface: 524.927	Positive charged surface: 275.105	Negative charged surface: 244.684	Volume: 275.375
Hydrophobic surface: 380.283	Hydrophilic surface: 144.644

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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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Ions/Tautomers related molecules

MMs03334580
PUBCHEM-ZINC05647771