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MMsINC code: MMs02843586

Type: Ionized
Formula: C₁₈H₁₄ClN₂O₄-

SMILES:

Clc1ncccc1C(=O)n1c2c(cc(OC)cc2)c(CC(=O)[O-])c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.442 kcal/mol

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

Topological Properties
Globularity: 0.0738224	Sterimol/B1: 4.1267	Sterimol/B2: 4.24928	Sterimol/B3: 4.60191
Sterimol/B4: 5.95256	Sterimol/L: 16.5264

Surface and Volume Properties
Accessible surface: 564.698	Positive charged surface: 294.711	Negative charged surface: 265.431	Volume: 316.375
Hydrophobic surface: 431.971	Hydrophilic surface: 132.727

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:

MMs02843585
PUBCHEM-ZINC02001308