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MMsINC code: MMs03028564

Type: Ionized
Formula: C₂₂H₁₇ClNO₃-

SMILES:

Clc1ccc(cc1)C(=O)CC(Nc1ccc(cc1)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C22H18ClNO3/c23-18-10-6-16(7-11-18)21(25)14-20(15-4-2-1-3-5-15)24-19-12-8-17(9-13-19)22(26)27/h1-13,20,24H,14H2,(H,26,27)/p-1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3834 kcal/mol

Physical Properties
Molecular Weight: 378.835 g/mol	logS: -5.89455	SlogP: 4.2252	Reactive groups: 0

Topological Properties
Globularity: 0.184594	Sterimol/B1: 3.40294	Sterimol/B2: 5.18771	Sterimol/B3: 5.19099
Sterimol/B4: 7.92726	Sterimol/L: 15.5544

Surface and Volume Properties
Accessible surface: 618.423	Positive charged surface: 276.017	Negative charged surface: 342.406	Volume: 357.875
Hydrophobic surface: 487.205	Hydrophilic surface: 131.218

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

MMs03028563
PUBCHEM-ZINC03633779