MMsINC Database Search


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MMsINC code: MMs02176857

Type: Neutral
Formula: C₁₄H₂₀O

SMILES:

OC1c2c(CCC1(C)C)c(ccc2C)C

InChI:

InChI=1/C14H20O/c1-9-5-6-10(2)12-11(9)7-8-14(3,4)13(12)15/h5-6,13,15H,7-8H2,1-4H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9289 kcal/mol

Physical Properties
Molecular Weight: 204.313 g/mol	logS: -3.40814	SlogP: 3.40471	Reactive groups: 0

Topological Properties
Globularity: 0.148148	Sterimol/B1: 2.21744	Sterimol/B2: 3.36841	Sterimol/B3: 3.50529
Sterimol/B4: 7.39832	Sterimol/L: 10.988

Surface and Volume Properties
Accessible surface: 413.226	Positive charged surface: 281.099	Negative charged surface: 132.126	Volume: 225.625
Hydrophobic surface: 359.513	Hydrophilic surface: 53.713

Pharmacophoric Properties
Hydrogen bond donors: 1	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.