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MMsINC code: MMs02104281

Type: Neutral
Formula: C₁₇H₁₄Cl₂O₃

SMILES:

Clc1cc(ccc1Cl)C(=O)CC(C(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C17H14Cl2O3/c1-10-2-4-11(5-3-10)13(17(21)22)9-16(20)12-6-7-14(18)15(19)8-12/h2-8,13H,9H2,1H3,(H,21,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1714 kcal/mol

Physical Properties
Molecular Weight: 337.202 g/mol	logS: -5.21398	SlogP: 4.74302	Reactive groups: 0

Topological Properties
Globularity: 0.0663797	Sterimol/B1: 3.37168	Sterimol/B2: 3.62803	Sterimol/B3: 4.44811
Sterimol/B4: 6.27389	Sterimol/L: 16.8723

Surface and Volume Properties
Accessible surface: 554.673	Positive charged surface: 256.772	Negative charged surface: 297.902	Volume: 294
Hydrophobic surface: 458.847	Hydrophilic surface: 95.826

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02104282
KEYORGANICS-ZINC01397689