MMsINC Database Search


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MMsINC code: MMs02416142

Type: Neutral
Formula: C₁₀H₁₁ClO

SMILES:

ClC\C=C/COc1ccccc1

InChI:

InChI=1/C10H11ClO/c11-8-4-5-9-12-10-6-2-1-3-7-10/h1-7H,8-9H2/b5-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7347 kcal/mol

Physical Properties
Molecular Weight: 182.65 g/mol	logS: -2.70636	SlogP: 2.8604	Reactive groups: 1

Topological Properties
Globularity: 0.0416	Sterimol/B1: 3.01874	Sterimol/B2: 3.06471	Sterimol/B3: 3.30685
Sterimol/B4: 4.49086	Sterimol/L: 13.1149

Surface and Volume Properties
Accessible surface: 397.491	Positive charged surface: 202.899	Negative charged surface: 194.592	Volume: 179
Hydrophobic surface: 278.289	Hydrophilic surface: 119.202

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.