MMsINC Database Search


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MMsINC code: MMs03275309

Type: Neutral
Formula: C₁₃H₂₀O

SMILES:

O=C(\C=C/C1C(CCC=C1C)(C)C)C

InChI:

InChI=1/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7-/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4565 kcal/mol

Physical Properties
Molecular Weight: 192.302 g/mol	logS: -3.74631	SlogP: 3.5141	Reactive groups: 1

Topological Properties
Globularity: 0.211965	Sterimol/B1: 2.44157	Sterimol/B2: 3.23436	Sterimol/B3: 3.90003
Sterimol/B4: 7.0943	Sterimol/L: 11.2604

Surface and Volume Properties
Accessible surface: 407.53	Positive charged surface: 279.814	Negative charged surface: 127.716	Volume: 217.5
Hydrophobic surface: 346.663	Hydrophilic surface: 60.867

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.