MMsINC Database Search


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MMsINC code: MMs00044656

Type: Neutral
Formula: C₁₃H₁₇ClO

SMILES:

ClC(C(=O)c1ccc(cc1)CC(C)C)C

InChI:

InChI=1/C13H17ClO/c1-9(2)8-11-4-6-12(7-5-11)13(15)10(3)14/h4-7,9-10H,8H2,1-3H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.029 kcal/mol

Physical Properties
Molecular Weight: 224.731 g/mol	logS: -4.80186	SlogP: 4.11497	Reactive groups: 0

Topological Properties
Globularity: 0.0719947	Sterimol/B1: 2.24956	Sterimol/B2: 2.92589	Sterimol/B3: 4.0054
Sterimol/B4: 5.57624	Sterimol/L: 14.2324

Surface and Volume Properties
Accessible surface: 454.59	Positive charged surface: 250.394	Negative charged surface: 204.196	Volume: 229.875
Hydrophobic surface: 298.943	Hydrophilic surface: 155.647

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.