MMsINC Database Search


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MMsINC code: MMs03433523

Type: Neutral
Formula: C₁₆H₁₄Cl₂N₂O₅

SMILES:

Clc1cc(Cl)ccc1C(=O)NC(C(O)c1ccc([N+](=O)[O-])cc1)CO

InChI:

InChI=1/C16H14Cl2N2O5/c17-10-3-6-12(13(18)7-10)16(23)19-14(8-21)15(22)9-1-4-11(5-2-9)20(24)25/h1-7,14-15,21-22H,8H2,(H,19,23)/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.374 kcal/mol

Physical Properties
Molecular Weight: 385.203 g/mol	logS: -5.15264	SlogP: 2.8214	Reactive groups: 0

Topological Properties
Globularity: 0.176256	Sterimol/B1: 4.30167	Sterimol/B2: 4.40294	Sterimol/B3: 5.8678
Sterimol/B4: 6.44276	Sterimol/L: 14.1707

Surface and Volume Properties
Accessible surface: 579.29	Positive charged surface: 240.357	Negative charged surface: 338.933	Volume: 313.875
Hydrophobic surface: 405.397	Hydrophilic surface: 173.893

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: no related molecules available.