MMsINC Database Search


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MMsINC code: MMs02339844

Type: Neutral
Formula: C₁₃H₂₀O₂

SMILES:

Oc1cc(C(C)C)c(O)cc1C(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2902 kcal/mol

Physical Properties
Molecular Weight: 208.301 g/mol	logS: -3.55802	SlogP: 3.5187	Reactive groups: 0

Topological Properties
Globularity: 0.134079	Sterimol/B1: 2.43945	Sterimol/B2: 3.46835	Sterimol/B3: 4.86319
Sterimol/B4: 4.95218	Sterimol/L: 12.0707

Surface and Volume Properties
Accessible surface: 431.545	Positive charged surface: 297.613	Negative charged surface: 133.932	Volume: 224.5
Hydrophobic surface: 270.102	Hydrophilic surface: 161.443

Pharmacophoric Properties
Hydrogen bond donors: 2	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.