MMsINC Database Search


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MMsINC code: MMs03418475

Type: Neutral
Formula: C₁₂H₁₃ClO₂

SMILES:

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

InChI:

InChI=1/C12H13ClO2/c1-12(2,15)11(14)8-5-9-3-6-10(13)7-4-9/h3-8,15H,1-2H3/b8-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2127 kcal/mol

Physical Properties
Molecular Weight: 224.687 g/mol	logS: -3.38178	SlogP: 2.6932	Reactive groups: 1

Topological Properties
Globularity: 0.130118	Sterimol/B1: 2.45003	Sterimol/B2: 3.4292	Sterimol/B3: 4.73117
Sterimol/B4: 5.43721	Sterimol/L: 12.3486

Surface and Volume Properties
Accessible surface: 432.722	Positive charged surface: 227.321	Negative charged surface: 205.401	Volume: 213.75
Hydrophobic surface: 351.976	Hydrophilic surface: 80.746

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.