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MMsINC code: MMs01229953

Type: Neutral
Formula: C₁₁H₁₃ClO₂

SMILES:

Clc1ccc(cc1)C(C(C)C)C(O)=O

InChI:

InChI=1/C11H13ClO2/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3,(H,13,14)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0731 kcal/mol

Physical Properties
Molecular Weight: 212.676 g/mol	logS: -3.38225	SlogP: 3.1642	Reactive groups: 0

Topological Properties
Globularity: 0.201723	Sterimol/B1: 2.094	Sterimol/B2: 3.26423	Sterimol/B3: 4.04741
Sterimol/B4: 6.35309	Sterimol/L: 12.2283

Surface and Volume Properties
Accessible surface: 405.158	Positive charged surface: 218.334	Negative charged surface: 186.824	Volume: 200.5
Hydrophobic surface: 291.439	Hydrophilic surface: 113.719

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

MMs01229954
ENAMINE-ZINC00403986