MMsINC Database Search


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MMsINC code: MMs02825423

Type: Neutral
Formula: C₁₃H₂₀O

SMILES:

O=C(\C=C\C1C(CCCC1=C)(C)C)C

InChI:

InChI=1/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,12H,1,5-6,9H2,2-4H3/b8-7+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2212 kcal/mol

Physical Properties
Molecular Weight: 192.302 g/mol	logS: -4.24458	SlogP: 3.5141	Reactive groups: 1

Topological Properties
Globularity: 0.232967	Sterimol/B1: 3.67518	Sterimol/B2: 3.89396	Sterimol/B3: 4.51676
Sterimol/B4: 4.78309	Sterimol/L: 11.8388

Surface and Volume Properties
Accessible surface: 422.594	Positive charged surface: 277.725	Negative charged surface: 144.869	Volume: 219.625
Hydrophobic surface: 321.404	Hydrophilic surface: 101.19

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