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MMsINC code: MMs02179834

Type: Neutral
Formula: C₁₀H₁₁ClO₂

SMILES:

ClC(C(O)=O)(C)c1ccc(cc1)C

InChI:

InChI=1/C10H11ClO2/c1-7-3-5-8(6-4-7)10(2,11)9(12)13/h3-6H,1-2H3,(H,12,13)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0053 kcal/mol

Physical Properties
Molecular Weight: 198.649 g/mol	logS: -2.92069	SlogP: 2.84512	Reactive groups: 0

Topological Properties
Globularity: 0.0979975	Sterimol/B1: 3.20683	Sterimol/B2: 3.50894	Sterimol/B3: 3.55597
Sterimol/B4: 4.23367	Sterimol/L: 11.4228

Surface and Volume Properties
Accessible surface: 384.104	Positive charged surface: 193.003	Negative charged surface: 191.101	Volume: 184.25
Hydrophobic surface: 235.664	Hydrophilic surface: 148.44

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02179835
MDPI-ZINC03846358