MMsINC Database Search


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MMsINC code: MMs00049713

Type: Neutral
Formula: C₁₀H₁₁ClO

SMILES:

ClCCC(=O)c1ccc(cc1)C

InChI:

InChI=1/C10H11ClO/c1-8-2-4-9(5-3-8)10(12)6-7-11/h2-5H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.743 kcal/mol

Physical Properties
Molecular Weight: 182.65 g/mol	logS: -2.81091	SlogP: 2.80662	Reactive groups: 1

Topological Properties
Globularity: 0.0232685	Sterimol/B1: 2.37767	Sterimol/B2: 2.5122	Sterimol/B3: 3.28819
Sterimol/B4: 4.33258	Sterimol/L: 13.2724

Surface and Volume Properties
Accessible surface: 389.123	Positive charged surface: 200.081	Negative charged surface: 189.042	Volume: 179.125
Hydrophobic surface: 284.878	Hydrophilic surface: 104.245

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.