MMsINC Database Search


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MMsINC code: MMs03495335

Type: Neutral
Formula: C₁₄H₂₀O₂

SMILES:

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

InChI:

InChI=1/C14H20O2/c1-11(16-12(2)15)14(3,4)10-13-8-6-5-7-9-13/h5-9,11H,10H2,1-4H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6125 kcal/mol

Physical Properties
Molecular Weight: 220.312 g/mol	logS: -2.76796	SlogP: 3.20687	Reactive groups: 0

Topological Properties
Globularity: 0.117404	Sterimol/B1: 1.97439	Sterimol/B2: 2.73167	Sterimol/B3: 4.24984
Sterimol/B4: 5.67879	Sterimol/L: 14.2171

Surface and Volume Properties
Accessible surface: 452.921	Positive charged surface: 273.653	Negative charged surface: 179.269	Volume: 240.75
Hydrophobic surface: 372.471	Hydrophilic surface: 80.45

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.