MMsINC Database Search


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MMsINC code: MMs02466454

Type: Neutral
Formula: C₁₈H₂₈O₂

SMILES:

O=C1CCC2C(=C1)C1(C(CC2)C(CCC1)(COC)C)C

InChI:

InChI=1/C18H28O2/c1-17(12-20-3)9-4-10-18(2)15-11-14(19)7-5-13(15)6-8-16(17)18/h11,13,16H,4-10,12H2,1-3H3/t13-,16-,17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0458 kcal/mol

Physical Properties
Molecular Weight: 276.42 g/mol	logS: -4.38231	SlogP: 4.1448	Reactive groups: 1

Topological Properties
Globularity: 0.28181	Sterimol/B1: 3.18561	Sterimol/B2: 3.64529	Sterimol/B3: 5.4376
Sterimol/B4: 5.77439	Sterimol/L: 13.3666

Surface and Volume Properties
Accessible surface: 482.317	Positive charged surface: 374.389	Negative charged surface: 107.928	Volume: 289.375
Hydrophobic surface: 409.862	Hydrophilic surface: 72.455

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.