MMsINC Database Search


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MMsINC code: MMs02864599

Type: Neutral
Formula: C₁₃H₂₀O₂

SMILES:

OC(C(CC)(CC)CO)c1ccccc1

InChI:

InChI=1/C13H20O2/c1-3-13(4-2,10-14)12(15)11-8-6-5-7-9-11/h5-9,12,14-15H,3-4,10H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8166 kcal/mol

Physical Properties
Molecular Weight: 208.301 g/mol	logS: -2.58911	SlogP: 2.6142	Reactive groups: 0

Topological Properties
Globularity: 0.161257	Sterimol/B1: 2.35066	Sterimol/B2: 3.08929	Sterimol/B3: 3.92732
Sterimol/B4: 7.05715	Sterimol/L: 12.3671

Surface and Volume Properties
Accessible surface: 409.069	Positive charged surface: 262.875	Negative charged surface: 146.195	Volume: 222.875
Hydrophobic surface: 304.449	Hydrophilic surface: 104.62

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.