MMsINC Database Search


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MMsINC code: MMs01584226

Type: Neutral
Formula: C₁₈H₁₈ClNO₅

SMILES:

Clc1ccc(cc1)C(OCC(=O)c1c(C(OCC)=O)c([nH]c1C)C)=O

InChI:

InChI=1/C18H18ClNO5/c1-4-24-18(23)16-11(3)20-10(2)15(16)14(21)9-25-17(22)12-5-7-13(19)8-6-12/h5-8,20H,4,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7369 kcal/mol

Physical Properties
Molecular Weight: 363.797 g/mol	logS: -4.37909	SlogP: 3.50134	Reactive groups: 0

Topological Properties
Globularity: 0.0676851	Sterimol/B1: 2.49584	Sterimol/B2: 3.05441	Sterimol/B3: 4.40792
Sterimol/B4: 10.4606	Sterimol/L: 18.2209

Surface and Volume Properties
Accessible surface: 644.731	Positive charged surface: 334.893	Negative charged surface: 309.838	Volume: 331.625
Hydrophobic surface: 490.644	Hydrophilic surface: 154.087

Pharmacophoric Properties
Hydrogen bond donors: 1	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.