MMsINC Database Search


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MMsINC code: MMs02319817

Type: Neutral
Formula: C₁₀H₁₁ClO

SMILES:

ClC(C(=O)c1ccccc1)(C)C

InChI:

InChI=1/C10H11ClO/c1-10(2,11)9(12)8-6-4-3-5-7-8/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7877 kcal/mol

Physical Properties
Molecular Weight: 182.65 g/mol	logS: -3.10949	SlogP: 3.3066	Reactive groups: 0

Topological Properties
Globularity: 0.0922878	Sterimol/B1: 2.32826	Sterimol/B2: 2.81645	Sterimol/B3: 4.65097
Sterimol/B4: 4.89753	Sterimol/L: 11.2223

Surface and Volume Properties
Accessible surface: 366.029	Positive charged surface: 184.977	Negative charged surface: 181.052	Volume: 177
Hydrophobic surface: 258.516	Hydrophilic surface: 107.513

Pharmacophoric Properties
Hydrogen bond donors: 0	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.