MMsINC Database Search


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MMsINC code: MMs02900919

Type: Neutral
Formula: C₁₄H₂₀O₂

SMILES:

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

InChI:

InChI=1/C14H20O2/c1-11(2)13(15)16-14(3,4)10-12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7967 kcal/mol

Physical Properties
Molecular Weight: 220.312 g/mol	logS: -2.8934	SlogP: 3.20687	Reactive groups: 0

Topological Properties
Globularity: 0.162624	Sterimol/B1: 2.82933	Sterimol/B2: 3.80768	Sterimol/B3: 4.01318
Sterimol/B4: 5.86822	Sterimol/L: 12.2481

Surface and Volume Properties
Accessible surface: 450.957	Positive charged surface: 297.266	Negative charged surface: 153.692	Volume: 240.875
Hydrophobic surface: 369.736	Hydrophilic surface: 81.221

Pharmacophoric Properties
Hydrogen bond donors: 0	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.