MMsINC Database Search


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MMsINC code: MMs01225253

Type: Neutral
Formula: C₉H₁₀ClNO

SMILES:

ClCC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C9H10ClNO/c1-7-2-4-8(5-3-7)11-9(12)6-10/h2-5H,6H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0498 kcal/mol

Physical Properties
Molecular Weight: 183.638 g/mol	logS: -2.82617	SlogP: 2.17232	Reactive groups: 1

Topological Properties
Globularity: 0.0276645	Sterimol/B1: 2.6194	Sterimol/B2: 2.69698	Sterimol/B3: 3.27601
Sterimol/B4: 4.29883	Sterimol/L: 12.8483

Surface and Volume Properties
Accessible surface: 387.711	Positive charged surface: 204.724	Negative charged surface: 182.987	Volume: 171.25
Hydrophobic surface: 271.177	Hydrophilic surface: 116.534

Pharmacophoric Properties
Hydrogen bond donors: 1	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.