MMsINC Database Search


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MMsINC code: MMs03071637

Type: Ionized
Formula: C₁₈H₁₂ClFNO₃-

SMILES:

Clc1cc(F)c2nc(cc(c2c1)C(=O)[O-])-c1ccc(OCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.336 kcal/mol

Physical Properties
Molecular Weight: 344.749 g/mol	logS: -6.00531	SlogP: 3.4565	Reactive groups: 0

Topological Properties
Globularity: 0.0150394	Sterimol/B1: 2.76556	Sterimol/B2: 2.96104	Sterimol/B3: 4.44143
Sterimol/B4: 5.9324	Sterimol/L: 18.8354

Surface and Volume Properties
Accessible surface: 566.877	Positive charged surface: 256.456	Negative charged surface: 300.732	Volume: 298.375
Hydrophobic surface: 439.563	Hydrophilic surface: 127.314

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03071636
PUBCHEM-ZINC03757085