MMsINC Database Search


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MMsINC code: MMs03398678

Type: Neutral
Formula: C₁₃H₂₂O

SMILES:

O=C(CCC)C=1C(CCCC=1C)(C)C

InChI:

InChI=1/C13H22O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8247 kcal/mol

Physical Properties
Molecular Weight: 194.318 g/mol	logS: -3.77906	SlogP: 3.8822	Reactive groups: 1

Topological Properties
Globularity: 0.170421	Sterimol/B1: 2.81974	Sterimol/B2: 4.23299	Sterimol/B3: 4.41014
Sterimol/B4: 5.14446	Sterimol/L: 12.5504

Surface and Volume Properties
Accessible surface: 424.404	Positive charged surface: 301.593	Negative charged surface: 122.811	Volume: 223.5
Hydrophobic surface: 347.678	Hydrophilic surface: 76.726

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.