MMsINC Database Search


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MMsINC code: MMs02422739

Type: Neutral
Formula: C₁₆H₂₂O₂

SMILES:

O=C1CC(CC1)C1CCC=2C(CCC(=O)C=2)C1C

InChI:

InChI=1/C16H22O2/c1-10-15(11-2-4-13(17)8-11)6-3-12-9-14(18)5-7-16(10)12/h9-11,15-16H,2-8H2,1H3/t10-,11-,15+,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0876 kcal/mol

Physical Properties
Molecular Weight: 246.35 g/mol	logS: -3.54154	SlogP: 3.3072	Reactive groups: 1

Topological Properties
Globularity: 0.135728	Sterimol/B1: 2.08035	Sterimol/B2: 2.9388	Sterimol/B3: 4.69331
Sterimol/B4: 6.81428	Sterimol/L: 13.1934

Surface and Volume Properties
Accessible surface: 454.709	Positive charged surface: 298.971	Negative charged surface: 155.738	Volume: 255.75
Hydrophobic surface: 338.164	Hydrophilic surface: 116.545

Pharmacophoric Properties
Hydrogen bond donors: 0	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.