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MMsINC code: MMs00824144

Type: Neutral
Formula: C₁₂H₁₁ClO₂

SMILES:

Clc1ccc(cc1)\C=C\C(=C/C(O)=O)\C

InChI:

InChI=1/C12H11ClO2/c1-9(8-12(14)15)2-3-10-4-6-11(13)7-5-10/h2-8H,1H3,(H,14,15)/b3-2+,9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0068 kcal/mol

Physical Properties
Molecular Weight: 222.671 g/mol	logS: -4.05751	SlogP: 3.3841	Reactive groups: 0

Topological Properties
Globularity: 0.00596484	Sterimol/B1: 2.10501	Sterimol/B2: 2.25547	Sterimol/B3: 2.5028
Sterimol/B4: 5.49154	Sterimol/L: 15.625

Surface and Volume Properties
Accessible surface: 430.313	Positive charged surface: 191.597	Negative charged surface: 238.715	Volume: 207.75
Hydrophobic surface: 341.168	Hydrophilic surface: 89.145

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

MMs00824145
CHEMBRIDGE-ZINC04996881