MMsINC Database Search


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MMsINC code: MMs01330034

Type: Neutral
Formula: C₂₁H₁₅ClN₂O₄

SMILES:

Clc1ncc(cc1)C(OCC(=O)Nc1ccccc1C(=O)c1ccccc1)=O

InChI:

InChI=1/C21H15ClN2O4/c22-18-11-10-15(12-23-18)21(27)28-13-19(25)24-17-9-5-4-8-16(17)20(26)14-6-2-1-3-7-14/h1-12H,13H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.532 kcal/mol

Physical Properties
Molecular Weight: 394.814 g/mol	logS: -5.62326	SlogP: 3.7615	Reactive groups: 0

Topological Properties
Globularity: 0.0751734	Sterimol/B1: 2.66632	Sterimol/B2: 2.77537	Sterimol/B3: 5.07711
Sterimol/B4: 9.77618	Sterimol/L: 17.7523

Surface and Volume Properties
Accessible surface: 646.09	Positive charged surface: 317.67	Negative charged surface: 328.42	Volume: 354.25
Hydrophobic surface: 521.297	Hydrophilic surface: 124.793

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.