MMsINC Database Search


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MMsINC code: MMs00667395

Type: Neutral
Formula: C₁₈H₁₈ClNO₆

SMILES:

Clc1cc(C(=O)Nc2cc(OC)c(OC)cc2C(OC)=O)c(OC)cc1

InChI:

InChI=1/C18H18ClNO6/c1-23-14-6-5-10(19)7-12(14)17(21)20-13-9-16(25-3)15(24-2)8-11(13)18(22)26-4/h5-9H,1-4H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.017 kcal/mol

Physical Properties
Molecular Weight: 379.796 g/mol	logS: -4.62203	SlogP: 3.4047	Reactive groups: 0

Topological Properties
Globularity: 0.0403146	Sterimol/B1: 2.28172	Sterimol/B2: 4.48129	Sterimol/B3: 4.54058
Sterimol/B4: 8.59556	Sterimol/L: 15.8917

Surface and Volume Properties
Accessible surface: 630.471	Positive charged surface: 460.322	Negative charged surface: 170.149	Volume: 336.375
Hydrophobic surface: 557.406	Hydrophilic surface: 73.065

Pharmacophoric Properties
Hydrogen bond donors: 1	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.