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MMsINC code: MMs00846674

Type: Ionized
Formula: C₁₄H₇Cl₂NO₅-2

SMILES:

Clc1cc(Cl)ccc1Oc1cc(C(=O)[O-])c(N)cc1C(=O)[O-]

InChI:

InChI=1/C14H9Cl2NO5/c15-6-1-2-11(9(16)3-6)22-12-5-7(13(18)19)10(17)4-8(12)14(20)21/h1-5H,17H2,(H,18,19)(H,20,21)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1666 kcal/mol

Physical Properties
Molecular Weight: 340.118 g/mol	logS: -4.81675	SlogP: 1.0949	Reactive groups: 0

Topological Properties
Globularity: 0.122524	Sterimol/B1: 2.50843	Sterimol/B2: 5.18454	Sterimol/B3: 5.70669
Sterimol/B4: 6.32989	Sterimol/L: 13.8963

Surface and Volume Properties
Accessible surface: 504.347	Positive charged surface: 168.801	Negative charged surface: 335.546	Volume: 263.5
Hydrophobic surface: 298.117	Hydrophilic surface: 206.23

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs00846673
CHEMDIV-ZINC00254823