MMsINC Database Search


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MMsINC code: MMs00646307

Type: Neutral
Formula: C₂₁H₁₉ClO₄

SMILES:

Clc1ccc(cc1)C(=O)COc1c2c(OC(=O)C=C2CCC)cc(c1)C

InChI:

InChI=1/C21H19ClO4/c1-3-4-15-11-20(24)26-19-10-13(2)9-18(21(15)19)25-12-17(23)14-5-7-16(22)8-6-14/h5-11H,3-4,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.654 kcal/mol

Physical Properties
Molecular Weight: 370.832 g/mol	logS: -7.48968	SlogP: 5.01262	Reactive groups: 0

Topological Properties
Globularity: 0.0342481	Sterimol/B1: 2.36518	Sterimol/B2: 2.47826	Sterimol/B3: 3.43399
Sterimol/B4: 9.89502	Sterimol/L: 17.8879

Surface and Volume Properties
Accessible surface: 602.993	Positive charged surface: 314.963	Negative charged surface: 288.029	Volume: 342.875
Hydrophobic surface: 498.072	Hydrophilic surface: 104.921

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.