MMsINC Database Search


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MMsINC code: MMs03249362

Type: Neutral
Formula: C₁₈H₁₆Cl₂O₅

SMILES:

Clc1cc(cc(OC)c1OCC)C(OCC(=O)c1ccc(Cl)cc1)=O

InChI:

InChI=1/C18H16Cl2O5/c1-3-24-17-14(20)8-12(9-16(17)23-2)18(22)25-10-15(21)11-4-6-13(19)7-5-11/h4-9H,3,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7846 kcal/mol

Physical Properties
Molecular Weight: 383.227 g/mol	logS: -5.76241	SlogP: 4.4404	Reactive groups: 0

Topological Properties
Globularity: 0.0103448	Sterimol/B1: 2.46728	Sterimol/B2: 3.06551	Sterimol/B3: 3.49017
Sterimol/B4: 6.90984	Sterimol/L: 20.6962

Surface and Volume Properties
Accessible surface: 637.745	Positive charged surface: 338.009	Negative charged surface: 299.736	Volume: 332.625
Hydrophobic surface: 528.12	Hydrophilic surface: 109.625

Pharmacophoric Properties
Hydrogen bond donors: 0	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.