MMsINC Database Search


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MMsINC code: MMs00598764

Type: Neutral
Formula: C₁₀H₁₀Cl₃NO₄

SMILES:

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

InChI:

InChI=1/C10H10Cl3NO4/c11-10(12,13)9(16)5-8(15)6-1-3-7(4-2-6)14(17)18/h1-4,8-9,15-16H,5H2/t8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4891 kcal/mol

Physical Properties
Molecular Weight: 314.552 g/mol	logS: -4.35312	SlogP: 3.2648	Reactive groups: 0

Topological Properties
Globularity: 0.0954341	Sterimol/B1: 2.82367	Sterimol/B2: 2.87276	Sterimol/B3: 4.71162
Sterimol/B4: 4.84051	Sterimol/L: 14.9885

Surface and Volume Properties
Accessible surface: 472.64	Positive charged surface: 136.599	Negative charged surface: 336.041	Volume: 239
Hydrophobic surface: 163.498	Hydrophilic surface: 309.142

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

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: no related molecules available.