MMsINC Database Search


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MMsINC code: MMs01420824

Type: Neutral
Formula: C₁₈H₁₆ClNO₆

SMILES:

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

InChI:

InChI=1/C18H16ClNO6/c1-24-18(23)14-4-2-3-5-15(14)20-16(21)10-26-17(22)11-25-13-8-6-12(19)7-9-13/h2-9H,10-11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.377 kcal/mol

Physical Properties
Molecular Weight: 377.78 g/mol	logS: -4.95588	SlogP: 2.6873	Reactive groups: 1

Topological Properties
Globularity: 0.0167218	Sterimol/B1: 1.969	Sterimol/B2: 2.23923	Sterimol/B3: 3.98086
Sterimol/B4: 8.6684	Sterimol/L: 20.944

Surface and Volume Properties
Accessible surface: 658.762	Positive charged surface: 380.347	Negative charged surface: 278.415	Volume: 331.5
Hydrophobic surface: 538.341	Hydrophilic surface: 120.421

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.