MMsINC Database Search


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MMsINC code: MMs00456842

Type: Neutral
Formula: C₁₈H₂₄O₂

SMILES:

O=C1C2C(C3=C(CC2)C2(C(CC(=O)CC2)CC3)C)CC1

InChI:

InChI=1/C18H24O2/c1-18-9-8-12(19)10-11(18)2-3-14-13-5-7-17(20)15(13)4-6-16(14)18/h11,13,15H,2-10H2,1H3/t11-,13+,15-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7851 kcal/mol

Physical Properties
Molecular Weight: 272.388 g/mol	logS: -2.70507	SlogP: 3.8414	Reactive groups: 0

Topological Properties
Globularity: 0.143936	Sterimol/B1: 2.13472	Sterimol/B2: 3.72428	Sterimol/B3: 5.07199
Sterimol/B4: 5.19505	Sterimol/L: 13.5597

Surface and Volume Properties
Accessible surface: 465.056	Positive charged surface: 322.17	Negative charged surface: 142.886	Volume: 275.25
Hydrophobic surface: 361.35	Hydrophilic surface: 103.706

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.