MMsINC Database Search


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MMsINC code: MMs02675836

Type: Neutral
Formula: C₁₄H₁₂Cl₂O₂

SMILES:

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

InChI:

InChI=1/C14H12Cl2O2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8,13-14,17-18H/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1118 kcal/mol

Physical Properties
Molecular Weight: 283.154 g/mol	logS: -4.18984	SlogP: 3.9514	Reactive groups: 0

Topological Properties
Globularity: 0.0377772	Sterimol/B1: 2.43905	Sterimol/B2: 2.8788	Sterimol/B3: 3.5532
Sterimol/B4: 4.88391	Sterimol/L: 16.6561

Surface and Volume Properties
Accessible surface: 479.887	Positive charged surface: 188.939	Negative charged surface: 290.948	Volume: 247.125
Hydrophobic surface: 421.558	Hydrophilic surface: 58.329

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.