MMsINC Database Search


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MMsINC code: MMs03538681

Type: Ionized
Formula: C₁₀H₆Cl₂NO₄-

SMILES:

ClC1(Cl)CC1(C(=O)[O-])c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C10H7Cl2NO4/c11-10(12)5-9(10,8(14)15)6-2-1-3-7(4-6)13(16)17/h1-4H,5H2,(H,14,15)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6862 kcal/mol

Physical Properties
Molecular Weight: 275.067 g/mol	logS: -4.15268	SlogP: 1.58	Reactive groups: 1

Topological Properties
Globularity: 0.161885	Sterimol/B1: 2.52771	Sterimol/B2: 4.03883	Sterimol/B3: 4.37704
Sterimol/B4: 6.38709	Sterimol/L: 11.9645

Surface and Volume Properties
Accessible surface: 423.179	Positive charged surface: 110.42	Negative charged surface: 312.76	Volume: 210
Hydrophobic surface: 145.921	Hydrophilic surface: 277.258

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03538680
PUBCHEM-ZINC06092554