MMsINC Database Search


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MMsINC code: MMs02570714

Type: Neutral
Formula: C₁₈H₁₈ClNO₄

SMILES:

Clc1cc(C)c(NC(=O)c2ccc(OCC(OCC)=O)cc2)cc1

InChI:

InChI=1/C18H18ClNO4/c1-3-23-17(21)11-24-15-7-4-13(5-8-15)18(22)20-16-9-6-14(19)10-12(16)2/h4-10H,3,11H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2219 kcal/mol

Physical Properties
Molecular Weight: 347.798 g/mol	logS: -5.03539	SlogP: 3.84262	Reactive groups: 1

Topological Properties
Globularity: 0.0112419	Sterimol/B1: 2.47187	Sterimol/B2: 3.04361	Sterimol/B3: 3.08549
Sterimol/B4: 6.39882	Sterimol/L: 21.9796

Surface and Volume Properties
Accessible surface: 629.837	Positive charged surface: 346.502	Negative charged surface: 283.336	Volume: 320.375
Hydrophobic surface: 523.569	Hydrophilic surface: 106.268

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.