MMsINC Database Search


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MMsINC code: MMs02282147

Type: Neutral
Formula: C₁₀H₁₃ClO

SMILES:

ClC(C)(C)c1cc(O)c(cc1)C

InChI:

InChI=1/C10H13ClO/c1-7-4-5-8(6-9(7)12)10(2,3)11/h4-6,12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6094 kcal/mol

Physical Properties
Molecular Weight: 184.666 g/mol	logS: -2.57666	SlogP: 3.48602	Reactive groups: 0

Topological Properties
Globularity: 0.09662	Sterimol/B1: 3.09456	Sterimol/B2: 3.36083	Sterimol/B3: 3.90616
Sterimol/B4: 4.33301	Sterimol/L: 10.9078

Surface and Volume Properties
Accessible surface: 381.709	Positive charged surface: 210.656	Negative charged surface: 171.053	Volume: 182.5
Hydrophobic surface: 248.691	Hydrophilic surface: 133.018

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