MMsINC Database Search


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MMsINC code: MMs02212608

Type: Neutral
Formula: C₁₁H₁₅ClO₂

SMILES:

Clc1cc(ccc1)C(O)(C(O)(C)C)C

InChI:

InChI=1/C11H15ClO2/c1-10(2,13)11(3,14)8-5-4-6-9(12)7-8/h4-7,13-14H,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3362 kcal/mol

Physical Properties
Molecular Weight: 214.692 g/mol	logS: -2.66928	SlogP: 2.6299	Reactive groups: 0

Topological Properties
Globularity: 0.258969	Sterimol/B1: 3.51978	Sterimol/B2: 3.53061	Sterimol/B3: 4.08372
Sterimol/B4: 4.56442	Sterimol/L: 11.0736

Surface and Volume Properties
Accessible surface: 394.881	Positive charged surface: 201.477	Negative charged surface: 193.404	Volume: 205.375
Hydrophobic surface: 295.407	Hydrophilic surface: 99.474

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: no related molecules available.