MMsINC Database Search


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MMsINC code: MMs01350543

Type: Neutral
Formula: C₁₈H₁₇ClO₅

SMILES:

Clc1ccccc1OCC(OCc1cc(ccc1OC)C(=O)C)=O

InChI:

InChI=1/C18H17ClO5/c1-12(20)13-7-8-16(22-2)14(9-13)10-24-18(21)11-23-17-6-4-3-5-15(17)19/h3-9H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4152 kcal/mol

Physical Properties
Molecular Weight: 348.782 g/mol	logS: -4.70827	SlogP: 3.9398	Reactive groups: 1

Topological Properties
Globularity: 0.0072104	Sterimol/B1: 2.37546	Sterimol/B2: 2.3778	Sterimol/B3: 2.55117
Sterimol/B4: 9.55665	Sterimol/L: 16.9454

Surface and Volume Properties
Accessible surface: 621.639	Positive charged surface: 357.225	Negative charged surface: 264.414	Volume: 320.125
Hydrophobic surface: 532.862	Hydrophilic surface: 88.777

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.