MMsINC Database Search


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MMsINC code: MMs01441461

Type: Neutral
Formula: C₁₅H₁₈Cl₂N₂O₅

SMILES:

Clc1cc(Cl)ccc1OCC(OCC(=O)NC(=O)NCC(C)C)=O

InChI:

InChI=1/C15H18Cl2N2O5/c1-9(2)6-18-15(22)19-13(20)7-24-14(21)8-23-12-4-3-10(16)5-11(12)17/h3-5,9H,6-8H2,1-2H3,(H2,18,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1441 kcal/mol

Physical Properties
Molecular Weight: 377.224 g/mol	logS: -4.44386	SlogP: 2.3972	Reactive groups: 1

Topological Properties
Globularity: 0.00996232	Sterimol/B1: 2.40185	Sterimol/B2: 3.60511	Sterimol/B3: 3.92762
Sterimol/B4: 5.10392	Sterimol/L: 23.0306

Surface and Volume Properties
Accessible surface: 652.84	Positive charged surface: 353.574	Negative charged surface: 299.267	Volume: 322.75
Hydrophobic surface: 459.9	Hydrophilic surface: 192.94

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.