MMsINC Database Search


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MMsINC code: MMs03464710

Type: Neutral
Formula: C₁₅H₂₀O₂

SMILES:

OC1C2C(=C(C)C3(CC3)C1=C)C(=O)C(C2)(C)C

InChI:

InChI=1/C15H20O2/c1-8-11-10(7-14(3,4)13(11)17)12(16)9(2)15(8)5-6-15/h10,12,16H,2,5-7H2,1,3-4H3/t10-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5034 kcal/mol

Physical Properties
Molecular Weight: 232.323 g/mol	logS: -2.42269	SlogP: 2.629	Reactive groups: 1

Topological Properties
Globularity: 0.139266	Sterimol/B1: 1.969	Sterimol/B2: 3.30275	Sterimol/B3: 3.62891
Sterimol/B4: 7.57559	Sterimol/L: 11.6329

Surface and Volume Properties
Accessible surface: 439.53	Positive charged surface: 271.293	Negative charged surface: 168.238	Volume: 243.875
Hydrophobic surface: 276.129	Hydrophilic surface: 163.401

Pharmacophoric Properties
Hydrogen bond donors: 1	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.