MMsINC Database Search


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MMsINC code: MMs02388051

Type: Neutral
Formula: C₁₆H₂₂O₂

SMILES:

O=C1CCC2C3C(CC(CC3)C(=O)C)CCC2=C1

InChI:

InChI=1/C16H22O2/c1-10(17)11-4-6-15-12(8-11)2-3-13-9-14(18)5-7-16(13)15/h9,11-12,15-16H,2-8H2,1H3/t11-,12+,15+,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9856 kcal/mol

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

Topological Properties
Globularity: 0.140819	Sterimol/B1: 2.39634	Sterimol/B2: 3.37032	Sterimol/B3: 4.8629
Sterimol/B4: 5.52414	Sterimol/L: 13.5905

Surface and Volume Properties
Accessible surface: 453.632	Positive charged surface: 312.307	Negative charged surface: 141.325	Volume: 252.875
Hydrophobic surface: 382.241	Hydrophilic surface: 71.391

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.