MMsINC Database Search


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MMsINC code: MMs01458962

Type: Neutral
Formula: C₂₁H₂₂ClNO₄

SMILES:

Clc1ccc(cc1)COc1ccccc1C(OCC(=O)NC1CCCC1)=O

InChI:

InChI=1/C21H22ClNO4/c22-16-11-9-15(10-12-16)13-26-19-8-4-3-7-18(19)21(25)27-14-20(24)23-17-5-1-2-6-17/h3-4,7-12,17H,1-2,5-6,13-14H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1245 kcal/mol

Physical Properties
Molecular Weight: 387.863 g/mol	logS: -5.44767	SlogP: 4.401	Reactive groups: 0

Topological Properties
Globularity: 0.0424115	Sterimol/B1: 2.50335	Sterimol/B2: 3.58619	Sterimol/B3: 3.66453
Sterimol/B4: 11.972	Sterimol/L: 17.9156

Surface and Volume Properties
Accessible surface: 697.854	Positive charged surface: 411.04	Negative charged surface: 286.815	Volume: 364.25
Hydrophobic surface: 621.781	Hydrophilic surface: 76.073

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.