MMsINC Database Search


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MMsINC code: MMs00767276

Type: Neutral
Formula: C₁₃H₁₁ClO₄

SMILES:

Clc1ccccc1OCc1cc(oc1C)C(O)=O

InChI:

InChI=1/C13H11ClO4/c1-8-9(6-12(18-8)13(15)16)7-17-11-5-3-2-4-10(11)14/h2-6H,7H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9888 kcal/mol

Physical Properties
Molecular Weight: 266.68 g/mol	logS: -3.97181	SlogP: 3.78502	Reactive groups: 0

Topological Properties
Globularity: 0.00932931	Sterimol/B1: 1.969	Sterimol/B2: 2.37382	Sterimol/B3: 2.51173
Sterimol/B4: 7.99249	Sterimol/L: 15.1099

Surface and Volume Properties
Accessible surface: 482.863	Positive charged surface: 234.2	Negative charged surface: 248.664	Volume: 233.125
Hydrophobic surface: 364.523	Hydrophilic surface: 118.34

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00767277
CHEMBRIDGE-ZINC04278533