MMsINC Database Search


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MMsINC code: MMs00012567

Type: Neutral
Formula: C₁₀H₁₁ClO

SMILES:

ClC(=O)C(CC)c1ccccc1

InChI:

InChI=1/C10H11ClO/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1435 kcal/mol

Physical Properties
Molecular Weight: 182.65 g/mol	logS: -3.28949	SlogP: 3.2111	Reactive groups: 1

Topological Properties
Globularity: 0.179482	Sterimol/B1: 2.59231	Sterimol/B2: 3.62712	Sterimol/B3: 3.92995
Sterimol/B4: 5.82464	Sterimol/L: 11.041

Surface and Volume Properties
Accessible surface: 373.894	Positive charged surface: 181.904	Negative charged surface: 191.99	Volume: 176.375
Hydrophobic surface: 260.334	Hydrophilic surface: 113.56

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.