MMsINC Database Search


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MMsINC code: MMs00096462

Type: Neutral
Formula: C₁₆H₂₀O₂

SMILES:

O1CC2CC(C1c1ccccc1O)C(=CC2C)C

InChI:

InChI=1/C16H20O2/c1-10-7-11(2)14-8-12(10)9-18-16(14)13-5-3-4-6-15(13)17/h3-7,10,12,14,16-17H,8-9H2,1-2H3/t10-,12+,14+,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9952 kcal/mol

Physical Properties
Molecular Weight: 244.334 g/mol	logS: -2.70475	SlogP: 3.7775	Reactive groups: 0

Topological Properties
Globularity: 0.236436	Sterimol/B1: 2.5362	Sterimol/B2: 3.05124	Sterimol/B3: 5.12487
Sterimol/B4: 6.37597	Sterimol/L: 12.6218

Surface and Volume Properties
Accessible surface: 446.794	Positive charged surface: 297.64	Negative charged surface: 149.155	Volume: 248.625
Hydrophobic surface: 377.254	Hydrophilic surface: 69.54

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.