MMsINC Database Search


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MMsINC code: MMs00020668

Type: Neutral
Formula: C₁₀H₁₁ClO

SMILES:

ClCCc1ccc(cc1)C(=O)C

InChI:

InChI=1/C10H11ClO/c1-8(12)10-4-2-9(3-5-10)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)=34.3563 kcal/mol

Physical Properties
Molecular Weight: 182.65 g/mol	logS: -2.49746	SlogP: 2.67047	Reactive groups: 1

Topological Properties
Globularity: 0.0550402	Sterimol/B1: 2.68193	Sterimol/B2: 2.84188	Sterimol/B3: 2.92585
Sterimol/B4: 4.59624	Sterimol/L: 13.5759

Surface and Volume Properties
Accessible surface: 385.695	Positive charged surface: 193.841	Negative charged surface: 191.853	Volume: 177.25
Hydrophobic surface: 272.595	Hydrophilic surface: 113.1

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.