MMsINC Database Search


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MMsINC code: MMs00185820

Type: Neutral
Formula: C₁₆H₁₃Cl₃N₂O₄

SMILES:

ClC(Cl)(Cl)C(Oc1ccccc1[N+](=O)[O-])NC(=O)Cc1ccccc1

InChI:

InChI=1/C16H13Cl3N2O4/c17-16(18,19)15(20-14(22)10-11-6-2-1-3-7-11)25-13-9-5-4-8-12(13)21(23)24/h1-9,15H,10H2,(H,20,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.167 kcal/mol

Physical Properties
Molecular Weight: 403.649 g/mol	logS: -6.51592	SlogP: 4.44867	Reactive groups: 0

Topological Properties
Globularity: 0.15857	Sterimol/B1: 2.72143	Sterimol/B2: 3.94595	Sterimol/B3: 5.29095
Sterimol/B4: 7.69833	Sterimol/L: 14.1261

Surface and Volume Properties
Accessible surface: 595.481	Positive charged surface: 229.076	Negative charged surface: 366.405	Volume: 325.625
Hydrophobic surface: 351.026	Hydrophilic surface: 244.455

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.