MMsINC Database Search


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MMsINC code: MMs00685779

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₄

SMILES:

Clc1cc(NC(=O)\C(=C\c2ccc(OCC(OCC)=O)cc2)\C#N)ccc1C

InChI:

InChI=1/C21H19ClN2O4/c1-3-27-20(25)13-28-18-8-5-15(6-9-18)10-16(12-23)21(26)24-17-7-4-14(2)19(22)11-17/h4-11H,3,13H2,1-2H3,(H,24,26)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.131 kcal/mol

Physical Properties
Molecular Weight: 398.846 g/mol	logS: -5.92817	SlogP: 4.136	Reactive groups: 1

Topological Properties
Globularity: 0.00760089	Sterimol/B1: 2.27783	Sterimol/B2: 2.44483	Sterimol/B3: 3.60355
Sterimol/B4: 7.17324	Sterimol/L: 23.6963

Surface and Volume Properties
Accessible surface: 707.907	Positive charged surface: 389.416	Negative charged surface: 318.492	Volume: 366.25
Hydrophobic surface: 538.954	Hydrophilic surface: 168.953

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.