MMsINC Database Search


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MMsINC code: MMs00806677

Type: Neutral
Formula: C₁₆H₁₃Cl₂NO₅

SMILES:

Clc1cc(NC(=O)c2cc(OC)c(OC(=O)C)cc2)cc(Cl)c1O

InChI:

InChI=1/C16H13Cl2NO5/c1-8(20)24-13-4-3-9(5-14(13)23-2)16(22)19-10-6-11(17)15(21)12(18)7-10/h3-7,21H,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.353 kcal/mol

Physical Properties
Molecular Weight: 370.188 g/mol	logS: -4.8654	SlogP: 3.8852	Reactive groups: 0

Topological Properties
Globularity: 0.0209295	Sterimol/B1: 3.05557	Sterimol/B2: 3.09227	Sterimol/B3: 3.19245
Sterimol/B4: 6.62811	Sterimol/L: 17.8256

Surface and Volume Properties
Accessible surface: 602.385	Positive charged surface: 304.362	Negative charged surface: 298.023	Volume: 308
Hydrophobic surface: 479.261	Hydrophilic surface: 123.124

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.