MMsINC Database Search


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MMsINC code: MMs02343733

Type: Ionized
Formula: C₁₈H₁₃ClNO₃-

SMILES:

Clc1ccc(cc1)C(=O)CC(C(C#N)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C18H14ClNO3/c19-14-8-6-13(7-9-14)17(21)10-15(16(11-20)18(22)23)12-4-2-1-3-5-12/h1-9,15-16H,10H2,(H,22,23)/p-1/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.327 kcal/mol

Physical Properties
Molecular Weight: 326.759 g/mol	logS: -4.40007	SlogP: 2.58628	Reactive groups: 0

Topological Properties
Globularity: 0.10467	Sterimol/B1: 2.45821	Sterimol/B2: 3.16656	Sterimol/B3: 5.72699
Sterimol/B4: 6.99253	Sterimol/L: 15.7203

Surface and Volume Properties
Accessible surface: 550.074	Positive charged surface: 225.484	Negative charged surface: 324.59	Volume: 300.375
Hydrophobic surface: 395.89	Hydrophilic surface: 154.184

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02343732
NCID-ZINC01718353