MMsINC Database Search


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MMsINC code: MMs01246704

Type: Neutral
Formula: C₁₈H₁₈ClNO₆

SMILES:

Clc1cc(NC(=O)COC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1

InChI:

InChI=1/C18H18ClNO6/c1-23-14-7-11(8-15(24-2)17(14)25-3)18(22)26-10-16(21)20-13-6-4-5-12(19)9-13/h4-9H,10H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.808 kcal/mol

Physical Properties
Molecular Weight: 379.796 g/mol	logS: -4.64847	SlogP: 3.1613	Reactive groups: 0

Topological Properties
Globularity: 0.0164945	Sterimol/B1: 1.969	Sterimol/B2: 2.87722	Sterimol/B3: 3.11532
Sterimol/B4: 8.65548	Sterimol/L: 19.5318

Surface and Volume Properties
Accessible surface: 654.059	Positive charged surface: 438.686	Negative charged surface: 215.373	Volume: 338.75
Hydrophobic surface: 549.968	Hydrophilic surface: 104.091

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.