MMsINC Database Search


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MMsINC code: MMs02344615

Type: Neutral
Formula: C₁₁H₁₃ClO

SMILES:

Clc1cc(ccc1)C(O)(C)C1CC1

InChI:

InChI=1/C11H13ClO/c1-11(13,8-5-6-8)9-3-2-4-10(12)7-9/h2-4,7-8,13H,5-6H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0334 kcal/mol

Physical Properties
Molecular Weight: 196.677 g/mol	logS: -2.84611	SlogP: 3.269	Reactive groups: 0

Topological Properties
Globularity: 0.238639	Sterimol/B1: 2.32346	Sterimol/B2: 3.94709	Sterimol/B3: 4.37729
Sterimol/B4: 5.80485	Sterimol/L: 11.1007

Surface and Volume Properties
Accessible surface: 393.821	Positive charged surface: 200.55	Negative charged surface: 193.271	Volume: 195
Hydrophobic surface: 315.263	Hydrophilic surface: 78.558

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.