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MMsINC code: MMs02633722

Type: Ionized
Formula: C₁₃H₁₁ClNO₂-

SMILES:

Clc1ccc(cc1)C(n1cccc1)CC(=O)[O-]

InChI:

InChI=1/C13H12ClNO2/c14-11-5-3-10(4-6-11)12(9-13(16)17)15-7-1-2-8-15/h1-8,12H,9H2,(H,16,17)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.024 kcal/mol

Physical Properties
Molecular Weight: 248.689 g/mol	logS: -2.36251	SlogP: 1.9664	Reactive groups: 0

Topological Properties
Globularity: 0.248241	Sterimol/B1: 2.37855	Sterimol/B2: 2.4096	Sterimol/B3: 4.92011
Sterimol/B4: 6.81323	Sterimol/L: 12.3863

Surface and Volume Properties
Accessible surface: 447.529	Positive charged surface: 185.498	Negative charged surface: 262.031	Volume: 229.375
Hydrophobic surface: 340.278	Hydrophilic surface: 107.251

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02633721
PUBCHEM-ZINC00118438