MMsINC Database Search


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MMsINC code: MMs02125398

Type: Neutral
Formula: C₂₀H₂₁ClO₄

SMILES:

Clc1ccc(cc1)C(=O)c1ccc(OC(C(OC(C)C)=O)(C)C)cc1

InChI:

InChI=1/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.816 kcal/mol

Physical Properties
Molecular Weight: 360.837 g/mol	logS: -5.95937	SlogP: 4.68	Reactive groups: 0

Topological Properties
Globularity: 0.0394954	Sterimol/B1: 2.57138	Sterimol/B2: 3.47136	Sterimol/B3: 3.97924
Sterimol/B4: 6.74364	Sterimol/L: 18.7439

Surface and Volume Properties
Accessible surface: 620.608	Positive charged surface: 327.132	Negative charged surface: 293.476	Volume: 340.375
Hydrophobic surface: 483.8	Hydrophilic surface: 136.808

Pharmacophoric Properties
Hydrogen bond donors: 0	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.