MMsINC Database Search


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MMsINC code: MMs03245848

Type: Neutral
Formula: C₁₃H₂₀O₂

SMILES:

O(CCO)c1ccc(cc1)CC(C)(C)C

InChI:

InChI=1/C13H20O2/c1-13(2,3)10-11-4-6-12(7-5-11)15-9-8-14/h4-7,14H,8-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9666 kcal/mol

Physical Properties
Molecular Weight: 208.301 g/mol	logS: -3.76752	SlogP: 2.64627	Reactive groups: 0

Topological Properties
Globularity: 0.0681671	Sterimol/B1: 2.31958	Sterimol/B2: 2.70015	Sterimol/B3: 4.11128
Sterimol/B4: 5.48976	Sterimol/L: 14.831

Surface and Volume Properties
Accessible surface: 457.252	Positive charged surface: 323.182	Negative charged surface: 134.07	Volume: 227.5
Hydrophobic surface: 347.329	Hydrophilic surface: 109.923

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.