MMsINC Database Search


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MMsINC code: MMs03262710

Type: Neutral
Formula: C₁₃H₂₀O₂

SMILES:

Oc1cc(ccc1O)C(CCCC)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1103 kcal/mol

Physical Properties
Molecular Weight: 208.301 g/mol	logS: -4.22622	SlogP: 3.5656	Reactive groups: 0

Topological Properties
Globularity: 0.0773055	Sterimol/B1: 3.48373	Sterimol/B2: 3.76244	Sterimol/B3: 3.97535
Sterimol/B4: 4.23871	Sterimol/L: 14.0637

Surface and Volume Properties
Accessible surface: 448.019	Positive charged surface: 306.474	Negative charged surface: 141.544	Volume: 225
Hydrophobic surface: 294.457	Hydrophilic surface: 153.562

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.