MMsINC Database Search


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MMsINC code: MMs01198266

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₄

SMILES:

Clc1cc(ccc1)C(=O)N(C(C(=O)c1c(C)c(n(C)c1C)C(OC)=O)C)C

InChI:

InChI=1/C20H23ClN2O4/c1-11-16(12(2)22(4)17(11)20(26)27-6)18(24)13(3)23(5)19(25)14-8-7-9-15(21)10-14/h7-10,13H,1-6H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.266 kcal/mol

Physical Properties
Molecular Weight: 390.867 g/mol	logS: -3.93151	SlogP: 3.78454	Reactive groups: 0

Topological Properties
Globularity: 0.0594297	Sterimol/B1: 2.10671	Sterimol/B2: 3.42699	Sterimol/B3: 4.63715
Sterimol/B4: 7.13486	Sterimol/L: 19.4898

Surface and Volume Properties
Accessible surface: 640.712	Positive charged surface: 386.354	Negative charged surface: 254.358	Volume: 367.75
Hydrophobic surface: 540.894	Hydrophilic surface: 99.818

Pharmacophoric Properties
Hydrogen bond donors: 0	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.