MMsINC Database Search


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MMsINC code: MMs02900368

Type: Neutral
Formula: C₁₇H₁₆Cl₂O₃

SMILES:

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

InChI:

InChI=1/C17H16Cl2O3/c1-11(2)22-16(20)17(21,12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-11,21H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.517 kcal/mol

Physical Properties
Molecular Weight: 339.218 g/mol	logS: -5.45497	SlogP: 4.4924	Reactive groups: 0

Topological Properties
Globularity: 0.305864	Sterimol/B1: 3.48198	Sterimol/B2: 5.02291	Sterimol/B3: 5.97167
Sterimol/B4: 7.17838	Sterimol/L: 12.4084

Surface and Volume Properties
Accessible surface: 550.8	Positive charged surface: 236.249	Negative charged surface: 314.551	Volume: 305.125
Hydrophobic surface: 459.504	Hydrophilic surface: 91.296

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.