MMsINC Database Search


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MMsINC code: MMs01452099

Type: Neutral
Formula: C₂₀H₂₂ClNO₆

SMILES:

Clc1ccc(cc1)CNC(=O)COC(=O)Cc1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C20H22ClNO6/c1-25-16-8-14(9-17(26-2)20(16)27-3)10-19(24)28-12-18(23)22-11-13-4-6-15(21)7-5-13/h4-9H,10-12H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.783 kcal/mol

Physical Properties
Molecular Weight: 407.85 g/mol	logS: -4.65398	SlogP: 3.03427	Reactive groups: 1

Topological Properties
Globularity: 0.0388885	Sterimol/B1: 2.35052	Sterimol/B2: 4.27309	Sterimol/B3: 4.42403
Sterimol/B4: 9.50846	Sterimol/L: 22.192

Surface and Volume Properties
Accessible surface: 724.81	Positive charged surface: 499.33	Negative charged surface: 225.48	Volume: 372.875
Hydrophobic surface: 611.559	Hydrophilic surface: 113.251

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.