MMsINC Database Search


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MMsINC code: MMs00448040

Type: Neutral
Formula: C₁₈H₂₄O₂

SMILES:

O1CC2(CO)C(C(C1c1ccccc1)C(=CC2C)C)C

InChI:

InChI=1/C18H24O2/c1-12-9-13(2)18(10-19)11-20-17(16(12)14(18)3)15-7-5-4-6-8-15/h4-9,13-14,16-17,19H,10-11H2,1-3H3/t13-,14+,16-,17+,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.235 kcal/mol

Physical Properties
Molecular Weight: 272.388 g/mol	logS: -3.25394	SlogP: 3.6804	Reactive groups: 0

Topological Properties
Globularity: 0.271733	Sterimol/B1: 3.93101	Sterimol/B2: 4.21795	Sterimol/B3: 4.44965
Sterimol/B4: 6.28051	Sterimol/L: 12.6807

Surface and Volume Properties
Accessible surface: 471.214	Positive charged surface: 318.825	Negative charged surface: 152.39	Volume: 279.625
Hydrophobic surface: 380.92	Hydrophilic surface: 90.294

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.