MMsINC Database Search


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MMsINC code: MMs03465279

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)=77.9018 kcal/mol

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

Topological Properties
Globularity: 0.162097	Sterimol/B1: 2.56809	Sterimol/B2: 2.59246	Sterimol/B3: 4.14171
Sterimol/B4: 8.08694	Sterimol/L: 11.6614

Surface and Volume Properties
Accessible surface: 450.358	Positive charged surface: 276.683	Negative charged surface: 173.674	Volume: 261.75
Hydrophobic surface: 269.186	Hydrophilic surface: 181.172

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.