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MMsINC code: MMs02976568

Type: Ionized
Formula: C₁₇H₁₅ClNO₄-

SMILES:

Clc1cc(NC(=O)c2cc(OCCC)ccc2)c(cc1)C(=O)[O-]

InChI:

InChI=1/C17H16ClNO4/c1-2-8-23-13-5-3-4-11(9-13)16(20)19-15-10-12(18)6-7-14(15)17(21)22/h3-7,9-10H,2,8H2,1H3,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6824 kcal/mol

Physical Properties
Molecular Weight: 332.763 g/mol	logS: -4.89837	SlogP: 2.7446	Reactive groups: 0

Topological Properties
Globularity: 0.0157982	Sterimol/B1: 2.46428	Sterimol/B2: 3.17262	Sterimol/B3: 5.11855
Sterimol/B4: 5.29169	Sterimol/L: 18.4413

Surface and Volume Properties
Accessible surface: 577.677	Positive charged surface: 295.533	Negative charged surface: 282.144	Volume: 300.625
Hydrophobic surface: 445.956	Hydrophilic surface: 131.721

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02976567
PUBCHEM-ZINC02992923