MMsINC Database Search


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MMsINC code: MMs01467069

Type: Neutral
Formula: C₁₈H₁₆Cl₂O₅

SMILES:

Clc1cc(Cl)ccc1COc1ccc(cc1OC)C(OCC(=O)C)=O

InChI:

InChI=1/C18H16Cl2O5/c1-11(21)9-25-18(22)12-4-6-16(17(7-12)23-2)24-10-13-3-5-14(19)8-15(13)20/h3-8H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2187 kcal/mol

Physical Properties
Molecular Weight: 383.227 g/mol	logS: -5.44256	SlogP: 4.5932	Reactive groups: 1

Topological Properties
Globularity: 0.00690514	Sterimol/B1: 2.37685	Sterimol/B2: 2.51208	Sterimol/B3: 4.09448
Sterimol/B4: 7.9394	Sterimol/L: 20.537

Surface and Volume Properties
Accessible surface: 639.417	Positive charged surface: 332.414	Negative charged surface: 307.003	Volume: 333.125
Hydrophobic surface: 550.884	Hydrophilic surface: 88.533

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.