MMsINC Database Search


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MMsINC code: MMs03465280

Type: Neutral
Formula: C₁₆H₂₂O₂

SMILES:

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

InChI:

InChI=1/C16H22O2/c1-5-11-12-10(8-15(3,4)14(12)18)13(17)9(2)16(11)6-7-16/h10,13,17H,2,5-8H2,1,3-4H3/t10-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5584 kcal/mol

Physical Properties
Molecular Weight: 246.35 g/mol	logS: -2.93791	SlogP: 3.0191	Reactive groups: 1

Topological Properties
Globularity: 0.176864	Sterimol/B1: 2.49486	Sterimol/B2: 2.9864	Sterimol/B3: 4.25301
Sterimol/B4: 7.94766	Sterimol/L: 11.4609

Surface and Volume Properties
Accessible surface: 459.473	Positive charged surface: 296.798	Negative charged surface: 162.675	Volume: 258.75
Hydrophobic surface: 286.246	Hydrophilic surface: 173.227

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.