MMsINC Database Search


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MMsINC code: MMs03379545

Type: Neutral
Formula: C₁₃H₂₀O

SMILES:

O=C1CCC(C)(C)C(CCC=C)=C1C

InChI:

InChI=1/C13H20O/c1-5-6-7-11-10(2)12(14)8-9-13(11,3)4/h5H,1,6-9H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9573 kcal/mol

Physical Properties
Molecular Weight: 192.302 g/mol	logS: -3.42646	SlogP: 3.6582	Reactive groups: 1

Topological Properties
Globularity: 0.171453	Sterimol/B1: 2.35138	Sterimol/B2: 3.03167	Sterimol/B3: 3.8592
Sterimol/B4: 6.96029	Sterimol/L: 12.2255

Surface and Volume Properties
Accessible surface: 413.228	Positive charged surface: 257.801	Negative charged surface: 155.427	Volume: 220.625
Hydrophobic surface: 292.626	Hydrophilic surface: 120.602

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.