MMsINC Database Search


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MMsINC code: MMs02254973

Type: Neutral
Formula: C₁₃H₁₆O₂

SMILES:

O=C1CCC2(C(=C1)C=CCC2C(=O)C)C

InChI:

InChI=1/C13H16O2/c1-9(14)12-5-3-4-10-8-11(15)6-7-13(10,12)2/h3-4,8,12H,5-7H2,1-2H3/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7317 kcal/mol

Physical Properties
Molecular Weight: 204.269 g/mol	logS: -1.5733	SlogP: 2.4471	Reactive groups: 1

Topological Properties
Globularity: 0.345838	Sterimol/B1: 2.29709	Sterimol/B2: 2.75163	Sterimol/B3: 4.81673
Sterimol/B4: 6.21443	Sterimol/L: 10.8659

Surface and Volume Properties
Accessible surface: 387.724	Positive charged surface: 236.284	Negative charged surface: 151.44	Volume: 206.75
Hydrophobic surface: 296.015	Hydrophilic surface: 91.709

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.