MMsINC Database Search


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MMsINC code: MMs02363152

Type: Neutral
Formula: C₁₀H₉ClO₄

SMILES:

ClC(C(C(O)=O)c1ccccc1)C(O)=O

InChI:

InChI=1/C10H9ClO4/c11-8(10(14)15)7(9(12)13)6-4-2-1-3-5-6/h1-5,7-8H,(H,12,13)(H,14,15)/t7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4082 kcal/mol

Physical Properties
Molecular Weight: 228.631 g/mol	logS: -2.05143	SlogP: 1.9667	Reactive groups: 1

Topological Properties
Globularity: 0.317613	Sterimol/B1: 3.58457	Sterimol/B2: 3.91494	Sterimol/B3: 4.28107
Sterimol/B4: 5.38745	Sterimol/L: 11.2498

Surface and Volume Properties
Accessible surface: 397.93	Positive charged surface: 185.97	Negative charged surface: 211.96	Volume: 193.5
Hydrophobic surface: 180.582	Hydrophilic surface: 217.348

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs02363153
NCID-ZINC01753258