MMsINC Database Search


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MMsINC code: MMs03019028

Type: Neutral
Formula: C₁₉H₂₁ClO₅

SMILES:

Clc1ccc(OCC(O)COC(=O)C(Oc2ccccc2)(C)C)cc1

InChI:

InChI=1/C19H21ClO5/c1-19(2,25-17-6-4-3-5-7-17)18(22)24-13-15(21)12-23-16-10-8-14(20)9-11-16/h3-11,15,21H,12-13H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.385 kcal/mol

Physical Properties
Molecular Weight: 364.825 g/mol	logS: -4.87432	SlogP: 3.4805	Reactive groups: 0

Topological Properties
Globularity: 0.0455928	Sterimol/B1: 2.32213	Sterimol/B2: 3.3279	Sterimol/B3: 4.70377
Sterimol/B4: 7.01614	Sterimol/L: 19.7002

Surface and Volume Properties
Accessible surface: 642.067	Positive charged surface: 354.618	Negative charged surface: 287.449	Volume: 337.25
Hydrophobic surface: 534.624	Hydrophilic surface: 107.443

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.