MMsINC Database Search


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MMsINC code: MMs02104179

Type: Neutral
Formula: C₁₆H₁₂Cl₂O₃

SMILES:

Clc1cc(ccc1)C(CC(=O)c1ccc(Cl)cc1)C(O)=O

InChI:

InChI=1/C16H12Cl2O3/c17-12-6-4-10(5-7-12)15(19)9-14(16(20)21)11-2-1-3-13(18)8-11/h1-8,14H,9H2,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8291 kcal/mol

Physical Properties
Molecular Weight: 323.175 g/mol	logS: -4.74006	SlogP: 4.4346	Reactive groups: 0

Topological Properties
Globularity: 0.0879408	Sterimol/B1: 2.3804	Sterimol/B2: 3.96236	Sterimol/B3: 5.19426
Sterimol/B4: 5.61184	Sterimol/L: 15.8151

Surface and Volume Properties
Accessible surface: 532.924	Positive charged surface: 227.937	Negative charged surface: 304.987	Volume: 278.875
Hydrophobic surface: 436.37	Hydrophilic surface: 96.554

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

MMs02104180
KEYORGANICS-ZINC01397582