MMsINC Database Search


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MMsINC code: MMs00677221

Type: Neutral
Formula: C₁₈H₁₆Cl₂O₄

SMILES:

Clc1cc(Cl)ccc1OCC(OCC(=O)c1ccc(cc1)CC)=O

InChI:

InChI=1/C18H16Cl2O4/c1-2-12-3-5-13(6-4-12)16(21)10-24-18(22)11-23-17-8-7-14(19)9-15(17)20/h3-9H,2,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.445 kcal/mol

Physical Properties
Molecular Weight: 367.228 g/mol	logS: -6.4004	SlogP: 4.36067	Reactive groups: 1

Topological Properties
Globularity: 0.0104013	Sterimol/B1: 2.05458	Sterimol/B2: 3.575	Sterimol/B3: 4.58592
Sterimol/B4: 4.77154	Sterimol/L: 22.1391

Surface and Volume Properties
Accessible surface: 644.806	Positive charged surface: 308.93	Negative charged surface: 335.876	Volume: 324.375
Hydrophobic surface: 538.545	Hydrophilic surface: 106.261

Pharmacophoric Properties
Hydrogen bond donors: 0	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.