MMsINC Database Search


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MMsINC code: MMs02694897

Type: Ionized
Formula: C₁₄H₁₀ClFNO₂-

SMILES:

Clc1cccc(F)c1CNc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C14H11ClFNO2/c15-12-5-2-6-13(16)11(12)8-17-10-4-1-3-9(7-10)14(18)19/h1-7,17H,8H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5708 kcal/mol

Physical Properties
Molecular Weight: 278.69 g/mol	logS: -4.20836	SlogP: 2.7211	Reactive groups: 0

Topological Properties
Globularity: 0.07756	Sterimol/B1: 2.46349	Sterimol/B2: 3.889	Sterimol/B3: 4.37164
Sterimol/B4: 6.47115	Sterimol/L: 15.0481

Surface and Volume Properties
Accessible surface: 480.829	Positive charged surface: 202.272	Negative charged surface: 278.557	Volume: 241.625
Hydrophobic surface: 376.684	Hydrophilic surface: 104.145

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs02694896
PUBCHEM-ZINC00505471