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MMsINC code: MMs01556705

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₄

SMILES:

Clc1ccc(cc1)C(OC(C(=O)Nc1ccc(N2CCOCC2)cc1)C)=O

InChI:

InChI=1/C20H21ClN2O4/c1-14(27-20(25)15-2-4-16(21)5-3-15)19(24)22-17-6-8-18(9-7-17)23-10-12-26-13-11-23/h2-9,14H,10-13H2,1H3,(H,22,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.159 kcal/mol

Physical Properties
Molecular Weight: 388.851 g/mol	logS: -5.04343	SlogP: 3.3606	Reactive groups: 0

Topological Properties
Globularity: 0.0426593	Sterimol/B1: 2.2656	Sterimol/B2: 2.34233	Sterimol/B3: 5.25643
Sterimol/B4: 7.65878	Sterimol/L: 20.6628

Surface and Volume Properties
Accessible surface: 666.624	Positive charged surface: 397.209	Negative charged surface: 269.415	Volume: 358
Hydrophobic surface: 551.81	Hydrophilic surface: 114.814

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.