MMsINC Database Search


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MMsINC code: MMs00226404

Type: Neutral
Formula: C₂₂H₂₀ClNO₄

SMILES:

Clc1ccc(cc1)C1=COc2c(ccc(OCC(=O)N3CCCCC3)c2)C1=O

InChI:

InChI=1/C22H20ClNO4/c23-16-6-4-15(5-7-16)19-13-28-20-12-17(8-9-18(20)22(19)26)27-14-21(25)24-10-2-1-3-11-24/h4-9,12-13H,1-3,10-11,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8693 kcal/mol

Physical Properties
Molecular Weight: 397.858 g/mol	logS: -5.86468	SlogP: 4.3475	Reactive groups: 1

Topological Properties
Globularity: 0.0162782	Sterimol/B1: 2.48014	Sterimol/B2: 3.04902	Sterimol/B3: 3.99359
Sterimol/B4: 5.43275	Sterimol/L: 22.2985

Surface and Volume Properties
Accessible surface: 662.604	Positive charged surface: 374.446	Negative charged surface: 288.158	Volume: 362.125
Hydrophobic surface: 589.05	Hydrophilic surface: 73.554

Pharmacophoric Properties
Hydrogen bond donors: 0	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.