MMsINC Database Search


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MMsINC code: MMs01420828

Type: Neutral
Formula: C₁₉H₁₈ClNO₆

SMILES:

Clc1ccc(OCC(OCC(=O)Nc2ccccc2C(OCC)=O)=O)cc1

InChI:

InChI=1/C19H18ClNO6/c1-2-25-19(24)15-5-3-4-6-16(15)21-17(22)11-27-18(23)12-26-14-9-7-13(20)8-10-14/h3-10H,2,11-12H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0932 kcal/mol

Physical Properties
Molecular Weight: 391.807 g/mol	logS: -5.28309	SlogP: 3.0774	Reactive groups: 1

Topological Properties
Globularity: 0.0182724	Sterimol/B1: 2.49842	Sterimol/B2: 2.56291	Sterimol/B3: 4.13325
Sterimol/B4: 8.8922	Sterimol/L: 22.3007

Surface and Volume Properties
Accessible surface: 690.836	Positive charged surface: 392.878	Negative charged surface: 297.958	Volume: 348.375
Hydrophobic surface: 548.62	Hydrophilic surface: 142.216

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.