MMsINC Database Search


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MMsINC code: MMs00813018

Type: Ionized
Formula: C₁₀H₈BrCl₃NO₄-

SMILES:

BrC(C(O)c1ccc([N+](=O)[O-])cc1)C([O-])C(Cl)(Cl)Cl

InChI:

InChI=1/C10H8BrCl3NO4/c11-7(9(17)10(12,13)14)8(16)5-1-3-6(4-2-5)15(18)19/h1-4,7-9,16H/q-1/t7-,8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3992 kcal/mol

Physical Properties
Molecular Weight: 392.44 g/mol	logS: -5.3164	SlogP: 4.4963	Reactive groups: 0

Topological Properties
Globularity: 0.0999949	Sterimol/B1: 2.8593	Sterimol/B2: 3.77167	Sterimol/B3: 4.48734
Sterimol/B4: 5.17164	Sterimol/L: 14.85

Surface and Volume Properties
Accessible surface: 492.584	Positive charged surface: 106.606	Negative charged surface: 385.978	Volume: 265.125
Hydrophobic surface: 149.083	Hydrophilic surface: 343.501

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 1	Basic groups: 0
Chiral centers: 3

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:

MMs00813017
CHEMBRIDGE-ZINC04949056