MMsINC Database Search


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MMsINC code: MMs03207702

Type: Neutral
Formula: C₁₃H₂₀O₂

SMILES:

OC1CC(C)(C)C(C(=O)\C=C\C)=C(C1)C

InChI:

InChI=1/C13H20O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-6,10,14H,7-8H2,1-4H3/b6-5+/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.668 kcal/mol

Physical Properties
Molecular Weight: 208.301 g/mol	logS: -2.53668	SlogP: 2.629	Reactive groups: 1

Topological Properties
Globularity: 0.177408	Sterimol/B1: 2.55827	Sterimol/B2: 4.36751	Sterimol/B3: 4.67041
Sterimol/B4: 4.99274	Sterimol/L: 13.048

Surface and Volume Properties
Accessible surface: 435.947	Positive charged surface: 290.904	Negative charged surface: 145.044	Volume: 227.125
Hydrophobic surface: 318.515	Hydrophilic surface: 117.432

Pharmacophoric Properties
Hydrogen bond donors: 1	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.