MMsINC Database Search


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MMsINC code: MMs02345383

Type: Neutral
Formula: C₁₃H₂₀O₂

SMILES:

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

InChI:

InChI=1/C13H20O2/c1-5-13(15-4,12(2,3)14)11-9-7-6-8-10-11/h6-10,14H,5H2,1-4H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.99 kcal/mol

Physical Properties
Molecular Weight: 208.301 g/mol	logS: -2.48194	SlogP: 3.0207	Reactive groups: 0

Topological Properties
Globularity: 0.396011	Sterimol/B1: 3.16457	Sterimol/B2: 3.99838	Sterimol/B3: 5.01229
Sterimol/B4: 5.42994	Sterimol/L: 10.9995

Surface and Volume Properties
Accessible surface: 401.914	Positive charged surface: 270.252	Negative charged surface: 131.662	Volume: 222
Hydrophobic surface: 327.064	Hydrophilic surface: 74.85

Pharmacophoric Properties
Hydrogen bond donors: 1	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.