MMsINC Database Search


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MMsINC code: MMs01369341

Type: Neutral
Formula: C₁₅H₁₀Cl₂N₂O₅

SMILES:

Clc1ncccc1C(OCC(=O)COC(=O)c1cccnc1Cl)=O

InChI:

InChI=1/C15H10Cl2N2O5/c16-12-10(3-1-5-18-12)14(21)23-7-9(20)8-24-15(22)11-4-2-6-19-13(11)17/h1-6H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1273 kcal/mol

Physical Properties
Molecular Weight: 369.16 g/mol	logS: -3.84885	SlogP: 2.3663	Reactive groups: 1

Topological Properties
Globularity: 0.00391436	Sterimol/B1: 2.37423	Sterimol/B2: 2.37674	Sterimol/B3: 2.56086
Sterimol/B4: 6.47414	Sterimol/L: 18.8049

Surface and Volume Properties
Accessible surface: 589.002	Positive charged surface: 308.575	Negative charged surface: 280.427	Volume: 296.625
Hydrophobic surface: 449.877	Hydrophilic surface: 139.125

Pharmacophoric Properties
Hydrogen bond donors: 0	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.