MMsINC Database Search


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MMsINC code: MMs03071633

Type: Ionized
Formula: C₁₈H₁₂ClFNO₃-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9128 kcal/mol

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

Topological Properties
Globularity: 0.103491	Sterimol/B1: 2.44533	Sterimol/B2: 2.78088	Sterimol/B3: 4.29925
Sterimol/B4: 9.18251	Sterimol/L: 15.3331

Surface and Volume Properties
Accessible surface: 538.475	Positive charged surface: 238.669	Negative charged surface: 292.762	Volume: 297.375
Hydrophobic surface: 419.674	Hydrophilic surface: 118.801

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:

MMs03071632
PUBCHEM-ZINC03757083