MMsINC Database Search


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MMsINC code: MMs01731798

Type: Neutral
Formula: C₁₁H₅Cl₂NO₅

SMILES:

Clc1cc([N+](=O)[O-])cc(Cl)c1-c1oc(cc1)C(O)=O

InChI:

InChI=1/C11H5Cl2NO5/c12-6-3-5(14(17)18)4-7(13)10(6)8-1-2-9(19-8)11(15)16/h1-4H,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9384 kcal/mol

Physical Properties
Molecular Weight: 302.069 g/mol	logS: -5.75984	SlogP: 3.8598	Reactive groups: 0

Topological Properties
Globularity: 0.0657742	Sterimol/B1: 2.51218	Sterimol/B2: 3.27726	Sterimol/B3: 4.18076
Sterimol/B4: 5.56178	Sterimol/L: 14.3784

Surface and Volume Properties
Accessible surface: 461.031	Positive charged surface: 150.671	Negative charged surface: 310.36	Volume: 223.25
Hydrophobic surface: 269.353	Hydrophilic surface: 191.678

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01731799
IBS-ZINC00188702