MMsINC Database Search


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MMsINC code: MMs01246146

Type: Neutral
Formula: C₁₆H₁₃Cl₂NO₄

SMILES:

Clc1cc(NC(=O)COC(=O)c2cc(OC)ccc2)cc(Cl)c1

InChI:

InChI=1/C16H13Cl2NO4/c1-22-14-4-2-3-10(5-14)16(21)23-9-15(20)19-13-7-11(17)6-12(18)8-13/h2-8H,9H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8131 kcal/mol

Physical Properties
Molecular Weight: 354.189 g/mol	logS: -5.282	SlogP: 3.7975	Reactive groups: 0

Topological Properties
Globularity: 0.011775	Sterimol/B1: 3.07335	Sterimol/B2: 3.30611	Sterimol/B3: 4.11529
Sterimol/B4: 5.40074	Sterimol/L: 20.0846

Surface and Volume Properties
Accessible surface: 595.382	Positive charged surface: 298.7	Negative charged surface: 296.681	Volume: 299.875
Hydrophobic surface: 498.93	Hydrophilic surface: 96.452

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.