MMsINC Database Search


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MMsINC code: MMs02569001

Type: Neutral
Formula: C₁₇H₁₅ClO₄

SMILES:

Clc1ccc(OCC(OC(C(=O)c2ccccc2)C)=O)cc1

InChI:

InChI=1/C17H15ClO4/c1-12(17(20)13-5-3-2-4-6-13)22-16(19)11-21-15-9-7-14(18)8-10-15/h2-10,12H,11H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8775 kcal/mol

Physical Properties
Molecular Weight: 318.756 g/mol	logS: -5.00418	SlogP: 3.5334	Reactive groups: 1

Topological Properties
Globularity: 0.0371214	Sterimol/B1: 2.24557	Sterimol/B2: 3.06059	Sterimol/B3: 4.7523
Sterimol/B4: 4.93324	Sterimol/L: 19.8048

Surface and Volume Properties
Accessible surface: 580.005	Positive charged surface: 281.183	Negative charged surface: 298.822	Volume: 291.875
Hydrophobic surface: 482.315	Hydrophilic surface: 97.69

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.