MMsINC Database Search


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MMsINC code: MMs00181472

Type: Neutral
Formula: C₂₁H₁₇ClN₂O₄

SMILES:

Clc1ccc(cc1)C(=O)N\C(=C\c1occc1)\C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C21H17ClN2O4/c1-27-17-10-8-16(9-11-17)23-21(26)19(13-18-3-2-12-28-18)24-20(25)14-4-6-15(22)7-5-14/h2-13H,1H3,(H,23,26)(H,24,25)/b19-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.873 kcal/mol

Physical Properties
Molecular Weight: 396.83 g/mol	logS: -6.40295	SlogP: 4.3512	Reactive groups: 0

Topological Properties
Globularity: 0.0236149	Sterimol/B1: 2.81712	Sterimol/B2: 3.1448	Sterimol/B3: 4.59406
Sterimol/B4: 8.32649	Sterimol/L: 18.3753

Surface and Volume Properties
Accessible surface: 662.016	Positive charged surface: 344.087	Negative charged surface: 317.929	Volume: 357.875
Hydrophobic surface: 586.381	Hydrophilic surface: 75.635

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.