MMsINC Database Search


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MMsINC code: MMs02672691

Type: Neutral
Formula: C₁₀H₁₁ClO

SMILES:

Clc1ccc(cc1)C(O)C1CC1

InChI:

InChI=1/C10H11ClO/c11-9-5-3-8(4-6-9)10(12)7-1-2-7/h3-7,10,12H,1-2H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5088 kcal/mol

Physical Properties
Molecular Weight: 182.65 g/mol	logS: -2.5189	SlogP: 2.8789	Reactive groups: 0

Topological Properties
Globularity: 0.105617	Sterimol/B1: 2.58936	Sterimol/B2: 2.67204	Sterimol/B3: 3.56331
Sterimol/B4: 4.78181	Sterimol/L: 12.2588

Surface and Volume Properties
Accessible surface: 378.186	Positive charged surface: 191.876	Negative charged surface: 186.309	Volume: 177.875
Hydrophobic surface: 303.32	Hydrophilic surface: 74.866

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.