MMsINC Database Search


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MMsINC code: MMs03365654

Type: Neutral
Formula: C₁₈H₂₈O₂

SMILES:

O(CCO)c1ccc(cc1)C1CC(CCC1C)C(C)C

InChI:

InChI=1/C18H28O2/c1-13(2)16-5-4-14(3)18(12-16)15-6-8-17(9-7-15)20-11-10-19/h6-9,13-14,16,18-19H,4-5,10-12H2,1-3H3/t14-,16+,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1585 kcal/mol

Physical Properties
Molecular Weight: 276.42 g/mol	logS: -6.24158	SlogP: 4.2335	Reactive groups: 0

Topological Properties
Globularity: 0.0733062	Sterimol/B1: 2.48594	Sterimol/B2: 2.60415	Sterimol/B3: 5.12566
Sterimol/B4: 7.01259	Sterimol/L: 16.801

Surface and Volume Properties
Accessible surface: 548.81	Positive charged surface: 408.2	Negative charged surface: 140.61	Volume: 300.625
Hydrophobic surface: 434.267	Hydrophilic surface: 114.543

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.