MMsINC Database Search


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MMsINC code: MMs01446081

Type: Neutral
Formula: C₁₃H₁₆ClNO₅

SMILES:

Clc1cc(NC(=O)COC(=O)COCC)c(OC)cc1

InChI:

InChI=1/C13H16ClNO5/c1-3-19-8-13(17)20-7-12(16)15-10-6-9(14)4-5-11(10)18-2/h4-6H,3,7-8H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8601 kcal/mol

Physical Properties
Molecular Weight: 301.726 g/mol	logS: -3.24966	SlogP: 1.8668	Reactive groups: 1

Topological Properties
Globularity: 0.0168489	Sterimol/B1: 2.87762	Sterimol/B2: 3.13779	Sterimol/B3: 4.41914
Sterimol/B4: 6.73181	Sterimol/L: 17.9754

Surface and Volume Properties
Accessible surface: 566.434	Positive charged surface: 369.556	Negative charged surface: 196.878	Volume: 268.375
Hydrophobic surface: 440.927	Hydrophilic surface: 125.507

Pharmacophoric Properties
Hydrogen bond donors: 1	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.