MMsINC Database Search


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MMsINC code: MMs03033504

Type: Neutral
Formula: C₁₇H₂₂ClNO₄

SMILES:

Clc1ccc(NC(OC2CCCCC2)=O)cc1C(OC(C)C)=O

InChI:

InChI=1/C17H22ClNO4/c1-11(2)22-16(20)14-10-12(8-9-15(14)18)19-17(21)23-13-6-4-3-5-7-13/h8-11,13H,3-7H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0421 kcal/mol

Physical Properties
Molecular Weight: 339.819 g/mol	logS: -4.90537	SlogP: 4.7864	Reactive groups: 0

Topological Properties
Globularity: 0.0687682	Sterimol/B1: 2.36131	Sterimol/B2: 3.14986	Sterimol/B3: 4.49986
Sterimol/B4: 9.63829	Sterimol/L: 15.2094

Surface and Volume Properties
Accessible surface: 615.778	Positive charged surface: 404.421	Negative charged surface: 211.357	Volume: 317.375
Hydrophobic surface: 499.398	Hydrophilic surface: 116.38

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.