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MMsINC code: MMs03071593

Type: Ionized
Formula: C₁₈H₁₂Cl₂NO₃-

SMILES:

Clc1ccc2c(nc(cc2C(=O)[O-])-c2cc(Cl)ccc2OC)c1C

InChI:

InChI=1/C18H13Cl2NO3/c1-9-14(20)5-4-11-12(18(22)23)8-15(21-17(9)11)13-7-10(19)3-6-16(13)24-2/h3-8H,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)=77.7911 kcal/mol

Physical Properties
Molecular Weight: 361.204 g/mol	logS: -6.27788	SlogP: 3.88912	Reactive groups: 0

Topological Properties
Globularity: 0.125684	Sterimol/B1: 2.63194	Sterimol/B2: 3.34731	Sterimol/B3: 4.54188
Sterimol/B4: 8.48644	Sterimol/L: 14.2893

Surface and Volume Properties
Accessible surface: 560.877	Positive charged surface: 246.688	Negative charged surface: 306.56	Volume: 311.375
Hydrophobic surface: 461.299	Hydrophilic surface: 99.578

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs03071592
PUBCHEM-ZINC03757002