MMsINC Database Search


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MMsINC code: MMs02104225

Type: Neutral
Formula: C₁₇H₁₄Cl₂O₃

SMILES:

Clc1cccc(Cl)c1C(CC(=O)c1ccccc1)C(OC)=O

InChI:

InChI=1/C17H14Cl2O3/c1-22-17(21)12(16-13(18)8-5-9-14(16)19)10-15(20)11-6-3-2-4-7-11/h2-9,12H,10H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3467 kcal/mol

Physical Properties
Molecular Weight: 337.202 g/mol	logS: -5.15239	SlogP: 4.523	Reactive groups: 0

Topological Properties
Globularity: 0.11198	Sterimol/B1: 2.10211	Sterimol/B2: 3.61489	Sterimol/B3: 5.72532
Sterimol/B4: 7.96056	Sterimol/L: 14.5676

Surface and Volume Properties
Accessible surface: 545.492	Positive charged surface: 272.311	Negative charged surface: 273.181	Volume: 293.875
Hydrophobic surface: 504.501	Hydrophilic surface: 40.991

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.