MMsINC Database Search


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MMsINC code: MMs02852393

Type: Neutral
Formula: C₁₃H₂₀O₂

SMILES:

OC(CC(O)(C)C)(CC)c1ccccc1

InChI:

InChI=1/C13H20O2/c1-4-13(15,10-12(2,3)14)11-8-6-5-7-9-11/h5-9,14-15H,4,10H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0956 kcal/mol

Physical Properties
Molecular Weight: 208.301 g/mol	logS: -2.33853	SlogP: 2.7567	Reactive groups: 0

Topological Properties
Globularity: 0.2957	Sterimol/B1: 2.41524	Sterimol/B2: 3.46703	Sterimol/B3: 3.80328
Sterimol/B4: 7.59411	Sterimol/L: 10.7051

Surface and Volume Properties
Accessible surface: 410.624	Positive charged surface: 272.839	Negative charged surface: 137.785	Volume: 222.5
Hydrophobic surface: 313.123	Hydrophilic surface: 97.501

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