MMsINC Database Search


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MMsINC code: MMs01660488

Type: Neutral
Formula: C₁₆H₁₂Cl₂N₂O₅

SMILES:

Clc1c(C)c(Cl)cnc1NC(=O)COC(=O)c1cc2OCOc2cc1

InChI:

InChI=1/C16H12Cl2N2O5/c1-8-10(17)5-19-15(14(8)18)20-13(21)6-23-16(22)9-2-3-11-12(4-9)25-7-24-11/h2-5H,6-7H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9655 kcal/mol

Physical Properties
Molecular Weight: 383.187 g/mol	logS: -4.40031	SlogP: 3.22102	Reactive groups: 0

Topological Properties
Globularity: 0.00521369	Sterimol/B1: 2.50591	Sterimol/B2: 2.7493	Sterimol/B3: 4.05172
Sterimol/B4: 5.07552	Sterimol/L: 20.0543

Surface and Volume Properties
Accessible surface: 602.538	Positive charged surface: 331.09	Negative charged surface: 271.448	Volume: 310.75
Hydrophobic surface: 450.751	Hydrophilic surface: 151.787

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.