MMsINC Database Search


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MMsINC code: MMs02568821

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₂O₆

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(OC(C(=O)Nc1cc(Cl)c(OC)cc1)C)=O

InChI:

InChI=1/C17H14Cl2N2O6/c1-9(16(22)20-10-3-6-15(26-2)14(19)7-10)27-17(23)12-8-11(21(24)25)4-5-13(12)18/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)=118.831 kcal/mol

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

Topological Properties
Globularity: 0.0422507	Sterimol/B1: 2.1921	Sterimol/B2: 2.28928	Sterimol/B3: 5.71774
Sterimol/B4: 8.22546	Sterimol/L: 17.9341

Surface and Volume Properties
Accessible surface: 646.559	Positive charged surface: 299.69	Negative charged surface: 346.869	Volume: 336.125
Hydrophobic surface: 480.646	Hydrophilic surface: 165.913

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.