MMsINC Database Search


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MMsINC code: MMs03071618

Type: Neutral
Formula: C₁₈H₁₃ClFNO₂

SMILES:

Clc1cc(F)c2nc(cc(c2c1)C(O)=O)-c1ccc(cc1C)C

InChI:

InChI=1/C18H13ClFNO2/c1-9-3-4-12(10(2)5-9)16-8-14(18(22)23)13-6-11(19)7-15(20)17(13)21-16/h3-8H,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2896 kcal/mol

Physical Properties
Molecular Weight: 329.758 g/mol	logS: -6.31511	SlogP: 5.00934	Reactive groups: 0

Topological Properties
Globularity: 0.053033	Sterimol/B1: 2.74375	Sterimol/B2: 3.93051	Sterimol/B3: 4.89204
Sterimol/B4: 5.83499	Sterimol/L: 16.2738

Surface and Volume Properties
Accessible surface: 538.543	Positive charged surface: 253.351	Negative charged surface: 276.221	Volume: 290
Hydrophobic surface: 440.018	Hydrophilic surface: 98.525

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03071619
PUBCHEM-ZINC03757065