MMsINC Database Search


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MMsINC code: MMs03888069

Type: Ionized
Formula: C₁₂H₇ClNO₆-

SMILES:

Clc1cc(Cc2oc(cc2)C(=O)[O-])c(O)c([N+](=O)[O-])c1

InChI:

InChI=1/C12H8ClNO6/c13-7-3-6(11(15)9(5-7)14(18)19)4-8-1-2-10(20-8)12(16)17/h1-3,5,15H,4H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.401 kcal/mol

Physical Properties
Molecular Weight: 296.642 g/mol	logS: -4.48472	SlogP: 1.50107	Reactive groups: 0

Topological Properties
Globularity: 0.139013	Sterimol/B1: 3.56017	Sterimol/B2: 3.60354	Sterimol/B3: 3.85707
Sterimol/B4: 6.26429	Sterimol/L: 12.906

Surface and Volume Properties
Accessible surface: 466.267	Positive charged surface: 161.777	Negative charged surface: 304.49	Volume: 231.75
Hydrophobic surface: 267.743	Hydrophilic surface: 198.524

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs03888068
PUBCHEM-ZINC06883865