MMsINC Database Search


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MMsINC code: MMs01484941

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₂O₆

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(OC(C(=O)Nc1cc(Cl)ccc1OC)C)=O

InChI:

InChI=1/C17H14Cl2N2O6/c1-9(16(22)20-14-7-10(18)3-6-15(14)26-2)27-17(23)12-8-11(21(24)25)4-5-13(12)19/h3-9H,1-2H3,(H,20,22)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.042 kcal/mol

Physical Properties
Molecular Weight: 413.213 g/mol	logS: -6.39944	SlogP: 4.0942	Reactive groups: 0

Topological Properties
Globularity: 0.0585015	Sterimol/B1: 2.13793	Sterimol/B2: 3.71893	Sterimol/B3: 5.85396
Sterimol/B4: 7.91102	Sterimol/L: 16.8355

Surface and Volume Properties
Accessible surface: 647.998	Positive charged surface: 298.663	Negative charged surface: 349.335	Volume: 335.125
Hydrophobic surface: 483.025	Hydrophilic surface: 164.973

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.