MMsINC Database Search


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MMsINC code: MMs03071605

Type: Ionized
Formula: C₁₅H₁₂ClFNO₂-

SMILES:

Clc1cc(F)c2nc(cc(c2c1)C(=O)[O-])C1CCCC1

InChI:

InChI=1/C15H13ClFNO2/c16-9-5-10-11(15(19)20)7-13(8-3-1-2-4-8)18-14(10)12(17)6-9/h5-8H,1-4H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1501 kcal/mol

Physical Properties
Molecular Weight: 292.717 g/mol	logS: -4.87787	SlogP: 3.0484	Reactive groups: 0

Topological Properties
Globularity: 0.0706638	Sterimol/B1: 3.30377	Sterimol/B2: 3.4323	Sterimol/B3: 4.7264
Sterimol/B4: 5.42567	Sterimol/L: 14.5391

Surface and Volume Properties
Accessible surface: 485.625	Positive charged surface: 233.066	Negative charged surface: 246.994	Volume: 251.125
Hydrophobic surface: 388.686	Hydrophilic surface: 96.939

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

MMs03071604
PUBCHEM-ZINC03757052