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MMsINC code: MMs01838423

Type: Neutral
Formula: C₁₀H₉ClO₃

SMILES:

Clc1oc(cc1)\C=C/C(=C/C(O)=O)/C

InChI:

InChI=1/C10H9ClO3/c1-7(6-10(12)13)2-3-8-4-5-9(11)14-8/h2-6H,1H3,(H,12,13)/b3-2-,7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8308 kcal/mol

Physical Properties
Molecular Weight: 212.632 g/mol	logS: -3.49344	SlogP: 2.9771	Reactive groups: 0

Topological Properties
Globularity: 0.280994	Sterimol/B1: 2.38557	Sterimol/B2: 3.0362	Sterimol/B3: 5.27514
Sterimol/B4: 5.44565	Sterimol/L: 11.1902

Surface and Volume Properties
Accessible surface: 398.115	Positive charged surface: 195.389	Negative charged surface: 202.726	Volume: 188.375
Hydrophobic surface: 299.523	Hydrophilic surface: 98.592

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01838424
IBS-ZINC02344830