MMsINC Database Search


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MMsINC code: MMs01474841

Type: Neutral
Formula: C₁₈H₁₇ClO₆

SMILES:

Clc1cc(C(OCC(=O)c2ccc(OC)cc2OC)=O)c(OC)cc1

InChI:

InChI=1/C18H17ClO6/c1-22-12-5-6-13(17(9-12)24-3)15(20)10-25-18(21)14-8-11(19)4-7-16(14)23-2/h4-9H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.34 kcal/mol

Physical Properties
Molecular Weight: 364.781 g/mol	logS: -4.75129	SlogP: 3.4055	Reactive groups: 0

Topological Properties
Globularity: 0.00666128	Sterimol/B1: 2.37849	Sterimol/B2: 2.38345	Sterimol/B3: 2.65434
Sterimol/B4: 8.53196	Sterimol/L: 17.8557

Surface and Volume Properties
Accessible surface: 626.871	Positive charged surface: 418.247	Negative charged surface: 208.624	Volume: 324.875
Hydrophobic surface: 543.765	Hydrophilic surface: 83.106

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.