MMsINC Database Search


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MMsINC code: MMs03248315

Type: Neutral
Formula: C₁₃H₁₈O₂

SMILES:

O(C(C)c1ccccc1)C(=O)CC(C)C

InChI:

InChI=1/C13H18O2/c1-10(2)9-13(14)15-11(3)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8384 kcal/mol

Physical Properties
Molecular Weight: 206.285 g/mol	logS: -3.33339	SlogP: 3.4324	Reactive groups: 1

Topological Properties
Globularity: 0.118541	Sterimol/B1: 3.13372	Sterimol/B2: 3.47877	Sterimol/B3: 3.90773
Sterimol/B4: 4.87286	Sterimol/L: 14.3945

Surface and Volume Properties
Accessible surface: 462.967	Positive charged surface: 298.907	Negative charged surface: 164.061	Volume: 223.875
Hydrophobic surface: 383.013	Hydrophilic surface: 79.954

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.