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MMsINC code: MMs00810250

Type: Neutral
Formula: C₂₁H₂₅ClN₂O₄

SMILES:

Clc1cc(ccc1OCC)C(=O)Nc1cc(OC)c(NC(=O)CCCC)cc1

InChI:

InChI=1/C21H25ClN2O4/c1-4-6-7-20(25)24-17-10-9-15(13-19(17)27-3)23-21(26)14-8-11-18(28-5-2)16(22)12-14/h8-13H,4-7H2,1-3H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.704 kcal/mol

Physical Properties
Molecular Weight: 404.894 g/mol	logS: -5.95879	SlogP: 5.1283	Reactive groups: 0

Topological Properties
Globularity: 0.0148509	Sterimol/B1: 2.40126	Sterimol/B2: 3.18251	Sterimol/B3: 3.65952
Sterimol/B4: 9.0617	Sterimol/L: 23.8156

Surface and Volume Properties
Accessible surface: 737.444	Positive charged surface: 488.418	Negative charged surface: 249.026	Volume: 383.625
Hydrophobic surface: 604.111	Hydrophilic surface: 133.333

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.