MMsINC Database Search


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MMsINC code: MMs03187088

Type: Neutral
Formula: C₁₈H₂₈O

SMILES:

OC1CCC(CC1C(C)(C)c1ccccc1)C(C)C

InChI:

InChI=1/C18H28O/c1-13(2)14-10-11-17(19)16(12-14)18(3,4)15-8-6-5-7-9-15/h5-9,13-14,16-17,19H,10-12H2,1-4H3/t14-,16+,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.179 kcal/mol

Physical Properties
Molecular Weight: 260.421 g/mol	logS: -5.13917	SlogP: 4.3974	Reactive groups: 0

Topological Properties
Globularity: 0.223727	Sterimol/B1: 3.42615	Sterimol/B2: 4.03243	Sterimol/B3: 4.57451
Sterimol/B4: 4.91776	Sterimol/L: 13.6135

Surface and Volume Properties
Accessible surface: 478.232	Positive charged surface: 324.997	Negative charged surface: 153.235	Volume: 287.125
Hydrophobic surface: 380.039	Hydrophilic surface: 98.193

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.