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MMsINC code: MMs01674011

Type: Neutral
Formula: C₁₆H₁₆Cl₂N₂O₄

SMILES:

Clc1cc(ccc1Cl)CNC(C(O)c1ccc([N+](=O)[O-])cc1)CO

InChI:

InChI=1/C16H16Cl2N2O4/c17-13-6-1-10(7-14(13)18)8-19-15(9-21)16(22)11-2-4-12(5-3-11)20(23)24/h1-7,15-16,19,21-22H,8-9H2/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.148 kcal/mol

Physical Properties
Molecular Weight: 371.22 g/mol	logS: -4.74701	SlogP: 3.4476	Reactive groups: 0

Topological Properties
Globularity: 0.105621	Sterimol/B1: 2.26448	Sterimol/B2: 4.61791	Sterimol/B3: 5.73837
Sterimol/B4: 6.45263	Sterimol/L: 14.3878

Surface and Volume Properties
Accessible surface: 579.048	Positive charged surface: 252.631	Negative charged surface: 326.417	Volume: 314.5
Hydrophobic surface: 408.611	Hydrophilic surface: 170.437

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs01674012
ENAMINE-ZINC06559600