MMsINC Database Search


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MMsINC code: MMs03447268

Type: Ionized
Formula: C₁₄H₁₀ClFNO₂-

SMILES:

Clc1cccc(F)c1CNc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C14H11ClFNO2/c15-12-2-1-3-13(16)11(12)8-17-10-6-4-9(5-7-10)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)=46.8045 kcal/mol

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

Topological Properties
Globularity: 0.0704093	Sterimol/B1: 3.25544	Sterimol/B2: 3.26392	Sterimol/B3: 3.72014
Sterimol/B4: 4.80245	Sterimol/L: 15.7048

Surface and Volume Properties
Accessible surface: 482.022	Positive charged surface: 201.908	Negative charged surface: 280.114	Volume: 243.25
Hydrophobic surface: 377.548	Hydrophilic surface: 104.474

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

search links for this molecule:

Parent related molecule:

MMs03447267
PUBCHEM-ZINC05927082