MMsINC Database Search


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MMsINC code: MMs03372628

Type: Neutral
Formula: C₁₃H₁₈O₂

SMILES:

O=C1C(C)=C(C)C(=O)CC1(CC(C)=C)C

InChI:

InChI=1/C13H18O2/c1-8(2)6-13(5)7-11(14)9(3)10(4)12(13)15/h1,6-7H2,2-5H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6511 kcal/mol

Physical Properties
Molecular Weight: 206.285 g/mol	logS: -2.11742	SlogP: 2.8372	Reactive groups: 1

Topological Properties
Globularity: 0.215873	Sterimol/B1: 2.61569	Sterimol/B2: 4.2257	Sterimol/B3: 4.43249
Sterimol/B4: 4.54084	Sterimol/L: 11.2189

Surface and Volume Properties
Accessible surface: 404.01	Positive charged surface: 240.984	Negative charged surface: 163.025	Volume: 222.25
Hydrophobic surface: 308.294	Hydrophilic surface: 95.716

Pharmacophoric Properties
Hydrogen bond donors: 0	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.