MMsINC Database Search


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MMsINC code: MMs01356543

Type: Neutral
Formula: C₁₆H₂₂ClNO₅

SMILES:

Clc1ccc(cc1)CC(OCC(=O)N(CCOC)CCOC)=O

InChI:

InChI=1/C16H22ClNO5/c1-21-9-7-18(8-10-22-2)15(19)12-23-16(20)11-13-3-5-14(17)6-4-13/h3-6H,7-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3869 kcal/mol

Physical Properties
Molecular Weight: 343.807 g/mol	logS: -2.91423	SlogP: 1.54707	Reactive groups: 1

Topological Properties
Globularity: 0.0612374	Sterimol/B1: 2.13449	Sterimol/B2: 3.34749	Sterimol/B3: 3.8416
Sterimol/B4: 9.97367	Sterimol/L: 17.5818

Surface and Volume Properties
Accessible surface: 635.338	Positive charged surface: 458.169	Negative charged surface: 177.169	Volume: 324.5
Hydrophobic surface: 576.34	Hydrophilic surface: 58.998

Pharmacophoric Properties
Hydrogen bond donors: 0	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.