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MMsINC code: MMs02843584

Type: Ionized
Formula: C₁₈H₁₄ClN₂O₄-

SMILES:

Clc1ncc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(=O)[O-])c1C

InChI:

InChI=1/C18H15ClN2O4/c1-10-13(8-17(22)23)14-7-12(25-2)4-5-15(14)21(10)18(24)11-3-6-16(19)20-9-11/h3-7,9H,8H2,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6923 kcal/mol

Physical Properties
Molecular Weight: 357.773 g/mol	logS: -4.1665	SlogP: 1.98759	Reactive groups: 0

Topological Properties
Globularity: 0.0605091	Sterimol/B1: 3.23621	Sterimol/B2: 3.78492	Sterimol/B3: 4.04645
Sterimol/B4: 6.1401	Sterimol/L: 17.5124

Surface and Volume Properties
Accessible surface: 570.995	Positive charged surface: 283.332	Negative charged surface: 283.166	Volume: 316.625
Hydrophobic surface: 429.93	Hydrophilic surface: 141.065

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs02843583
PUBCHEM-ZINC02001307