MMsINC Database Search


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MMsINC code: MMs02242621

Type: Neutral
Formula: C₁₀H₉ClO₄

SMILES:

ClCC(Oc1ccccc1C(OC)=O)=O

InChI:

InChI=1/C10H9ClO4/c1-14-10(13)7-4-2-3-5-8(7)15-9(12)6-11/h2-5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5665 kcal/mol

Physical Properties
Molecular Weight: 228.631 g/mol	logS: -2.87805	SlogP: 1.6174	Reactive groups: 1

Topological Properties
Globularity: 0.0704483	Sterimol/B1: 2.52471	Sterimol/B2: 2.54225	Sterimol/B3: 3.5755
Sterimol/B4: 8.58471	Sterimol/L: 10.3443

Surface and Volume Properties
Accessible surface: 420.285	Positive charged surface: 241.621	Negative charged surface: 178.664	Volume: 194.5
Hydrophobic surface: 293.144	Hydrophilic surface: 127.141

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.