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MMsINC code: MMs03791221

Type: Ionized
Formula: C₁₈H₁₀Cl₂NO₃-

SMILES:

Clc1cc(Cl)c2c(nc(cc2)\C=C\c2ccc(cc2)C(=O)[O-])c1O

InChI:

InChI=1/C18H11Cl2NO3/c19-14-9-15(20)17(22)16-13(14)8-7-12(21-16)6-3-10-1-4-11(5-2-10)18(23)24/h1-9,22H,(H,23,24)/p-1/b6-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.622 kcal/mol

Physical Properties
Molecular Weight: 359.188 g/mol	logS: -5.7101	SlogP: 3.7811	Reactive groups: 0

Topological Properties
Globularity: 0.0145489	Sterimol/B1: 2.13319	Sterimol/B2: 3.33089	Sterimol/B3: 3.98139
Sterimol/B4: 5.67766	Sterimol/L: 17.8092

Surface and Volume Properties
Accessible surface: 571.99	Positive charged surface: 208.372	Negative charged surface: 358.428	Volume: 305.5
Hydrophobic surface: 432.706	Hydrophilic surface: 139.284

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

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Parent related molecule:

MMs03791220
PUBCHEM-ZINC06548076