MMsINC Database Search


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MMsINC code: MMs03523172

Type: Neutral
Formula: C₁₆H₂₂O₂

SMILES:

O=C1c2c(CC1(C)C)cc(C)c(CCOC)c2C

InChI:

InChI=1/C16H22O2/c1-10-8-12-9-16(3,4)15(17)14(12)11(2)13(10)6-7-18-5/h8H,6-7,9H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2428 kcal/mol

Physical Properties
Molecular Weight: 246.35 g/mol	logS: -3.28463	SlogP: 3.25728	Reactive groups: 0

Topological Properties
Globularity: 0.09843	Sterimol/B1: 2.44804	Sterimol/B2: 3.29783	Sterimol/B3: 4.07001
Sterimol/B4: 6.94325	Sterimol/L: 14.8933

Surface and Volume Properties
Accessible surface: 495.077	Positive charged surface: 352.493	Negative charged surface: 142.583	Volume: 265.125
Hydrophobic surface: 427.357	Hydrophilic surface: 67.72

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

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.