MMsINC Database Search


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MMsINC code: MMs03071632

Type: Neutral
Formula: C₁₈H₁₃ClFNO₃

SMILES:

Clc1cc(F)c2nc(cc(c2c1)C(O)=O)-c1ccccc1OCC

InChI:

InChI=1/C18H13ClFNO3/c1-2-24-16-6-4-3-5-11(16)15-9-13(18(22)23)12-7-10(19)8-14(20)17(12)21-15/h3-9H,2H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3823 kcal/mol

Physical Properties
Molecular Weight: 345.757 g/mol	logS: -5.74486	SlogP: 4.7912	Reactive groups: 0

Topological Properties
Globularity: 0.00866378	Sterimol/B1: 2.16427	Sterimol/B2: 2.37785	Sterimol/B3: 2.3844
Sterimol/B4: 8.9333	Sterimol/L: 14.2024

Surface and Volume Properties
Accessible surface: 536.709	Positive charged surface: 277.016	Negative charged surface: 248.027	Volume: 301.625
Hydrophobic surface: 410.52	Hydrophilic surface: 126.189

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03071633
PUBCHEM-ZINC03757083