MMsINC Database Search


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MMsINC code: MMs00541450

Type: Neutral
Formula: C₁₁H₁₁Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1OCC(=O)NCC(OC)=O

InChI:

InChI=1/C11H11Cl2NO4/c1-17-11(16)5-14-10(15)6-18-9-3-2-7(12)4-8(9)13/h2-4H,5-6H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7225 kcal/mol

Physical Properties
Molecular Weight: 292.118 g/mol	logS: -3.48458	SlogP: 1.6614	Reactive groups: 1

Topological Properties
Globularity: 0.00887136	Sterimol/B1: 2.37558	Sterimol/B2: 2.37816	Sterimol/B3: 3.53687
Sterimol/B4: 5.54221	Sterimol/L: 18.1859

Surface and Volume Properties
Accessible surface: 514.203	Positive charged surface: 270.906	Negative charged surface: 243.297	Volume: 241.625
Hydrophobic surface: 408.116	Hydrophilic surface: 106.087

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.