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CHEMBRIDGE-ZINC05013812

MMsINC code: MMs00826572

Type: Ionized
Formula: C₂₀H₂₄ClN₂O₄-

SMILES:

Clc1cc(NC(=O)C2CCCCC2C(=O)[O-])ccc1C(=O)N1CCCCC1

InChI:

InChI=1/C20H25ClN2O4/c21-17-12-13(8-9-16(17)19(25)23-10-4-1-5-11-23)22-18(24)14-6-2-3-7-15(14)20(26)27/h8-9,12,14-15H,1-7,10-11H2,(H,22,24)(H,26,27)/p-1/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0083 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 391.875 g/mol	logS: -4.46762	SlogP: 2.4609	Reactive groups: 0

Topological Properties
Globularity: 0.0410611	Sterimol/B1: 3.17726	Sterimol/B2: 3.42354	Sterimol/B3: 4.64866
Sterimol/B4: 5.71	Sterimol/L: 18.9239

Surface and Volume Properties
Accessible surface: 622.724	Positive charged surface: 399.158	Negative charged surface: 223.566	Volume: 360.25
Hydrophobic surface: 506.082	Hydrophilic surface: 116.642

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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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Parent related molecule:

MMs00826571
CHEMBRIDGE-ZINC05013812