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MMsINC code: MMs02582861

Type: Neutral
Formula: C₁₂H₁₁ClO₃

SMILES:

Clc1c(c2c(occ2CC(O)=O)cc1C)C

InChI:

InChI=1/C12H11ClO3/c1-6-3-9-11(7(2)12(6)13)8(5-16-9)4-10(14)15/h3,5H,4H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8825 kcal/mol

Physical Properties
Molecular Weight: 238.67 g/mol	logS: -3.91631	SlogP: 3.33011	Reactive groups: 0

Topological Properties
Globularity: 0.0742934	Sterimol/B1: 3.17476	Sterimol/B2: 3.31626	Sterimol/B3: 4.51458
Sterimol/B4: 4.70847	Sterimol/L: 12.3354

Surface and Volume Properties
Accessible surface: 418.172	Positive charged surface: 211.995	Negative charged surface: 202.86	Volume: 211.375
Hydrophobic surface: 317.185	Hydrophilic surface: 100.987

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

MMs02582862
OTAVA-ZINC04137159