MMsINC Database Search


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MMsINC code: MMs00598768

Type: Ionized
Formula: C₁₀H₉Cl₃NO₄-

SMILES:

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

InChI:

InChI=1/C10H9Cl3NO4/c11-10(12,13)9(16)5-8(15)6-1-3-7(4-2-6)14(17)18/h1-4,8-9,15H,5H2/q-1/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9966 kcal/mol

Physical Properties
Molecular Weight: 313.544 g/mol	logS: -4.42464	SlogP: 3.703	Reactive groups: 0

Topological Properties
Globularity: 0.0982858	Sterimol/B1: 2.84529	Sterimol/B2: 3.03556	Sterimol/B3: 4.78576
Sterimol/B4: 5.29772	Sterimol/L: 15.0936

Surface and Volume Properties
Accessible surface: 473.614	Positive charged surface: 128.109	Negative charged surface: 345.504	Volume: 238.75
Hydrophobic surface: 173.85	Hydrophilic surface: 299.764

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

search links for this molecule:

Parent related molecule:

MMs00598767
CHEMBRIDGE-ZINC00262574