MMsINC Database Search


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MMsINC code: MMs01373120

Type: Neutral
Formula: C₁₆H₂₀ClNO₅

SMILES:

Clc1ccc(cc1)CC(OCC(=O)NCCCC(OCC)=O)=O

InChI:

InChI=1/C16H20ClNO5/c1-2-22-15(20)4-3-9-18-14(19)11-23-16(21)10-12-5-7-13(17)8-6-12/h5-8H,2-4,9-11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0521 kcal/mol

Physical Properties
Molecular Weight: 341.791 g/mol	logS: -3.55401	SlogP: 1.88517	Reactive groups: 1

Topological Properties
Globularity: 0.021788	Sterimol/B1: 3.6185	Sterimol/B2: 3.62085	Sterimol/B3: 3.84957
Sterimol/B4: 3.94841	Sterimol/L: 23.9404

Surface and Volume Properties
Accessible surface: 648.112	Positive charged surface: 408.774	Negative charged surface: 239.338	Volume: 314.75
Hydrophobic surface: 497.458	Hydrophilic surface: 150.654

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.