MMsINC Database Search


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MMsINC code: MMs02308172

Type: Neutral
Formula: C₁₅H₂₂O₂

SMILES:

O(Cc1ccccc1)C(=O)C(CC(C)C)CC

InChI:

InChI=1/C15H22O2/c1-4-14(10-12(2)3)15(16)17-11-13-8-6-5-7-9-13/h5-9,12,14H,4,10-11H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7897 kcal/mol

Physical Properties
Molecular Weight: 234.339 g/mol	logS: -4.23839	SlogP: 4.0685	Reactive groups: 0

Topological Properties
Globularity: 0.0920073	Sterimol/B1: 2.57494	Sterimol/B2: 2.93083	Sterimol/B3: 4.23181
Sterimol/B4: 5.70596	Sterimol/L: 15.8116

Surface and Volume Properties
Accessible surface: 498.99	Positive charged surface: 327.192	Negative charged surface: 171.798	Volume: 258
Hydrophobic surface: 404.585	Hydrophilic surface: 94.405

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.