MMsINC Database Search


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MMsINC code: MMs03372683

Type: Neutral
Formula: C₁₆H₂₂O₂

SMILES:

OC1CC=C2C1(CCC1=C(C)C(=O)CCC12C)C

InChI:

InChI=1/C16H22O2/c1-10-11-6-8-16(3)13(4-5-14(16)18)15(11,2)9-7-12(10)17/h4,14,18H,5-9H2,1-3H3/t14-,15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3705 kcal/mol

Physical Properties
Molecular Weight: 246.35 g/mol	logS: -2.11979	SlogP: 3.1632	Reactive groups: 1

Topological Properties
Globularity: 0.203473	Sterimol/B1: 2.29907	Sterimol/B2: 3.50198	Sterimol/B3: 3.84782
Sterimol/B4: 6.12429	Sterimol/L: 12.1304

Surface and Volume Properties
Accessible surface: 443.119	Positive charged surface: 309.412	Negative charged surface: 133.707	Volume: 254.5
Hydrophobic surface: 329.553	Hydrophilic surface: 113.566

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.