MMsINC Database Search


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MMsINC code: MMs03374971

Type: Neutral
Formula: C₁₆H₂₀O

SMILES:

OCC(C)c1cc2c(cc(cc2)C(C)C)cc1

InChI:

InChI=1/C16H20O/c1-11(2)13-4-6-16-9-14(12(3)10-17)5-7-15(16)8-13/h4-9,11-12,17H,10H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5505 kcal/mol

Physical Properties
Molecular Weight: 228.335 g/mol	logS: -4.80138	SlogP: 4.059	Reactive groups: 0

Topological Properties
Globularity: 0.0777049	Sterimol/B1: 2.63153	Sterimol/B2: 4.15349	Sterimol/B3: 4.21027
Sterimol/B4: 4.87162	Sterimol/L: 15.018

Surface and Volume Properties
Accessible surface: 488.983	Positive charged surface: 321.633	Negative charged surface: 156.279	Volume: 251.25
Hydrophobic surface: 379.398	Hydrophilic surface: 109.585

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.