MMsINC Database Search


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MMsINC code: MMs00654339

Type: Neutral
Formula: C₁₈H₂₄O₃

SMILES:

O1CC2(CO)C(C(C1c1ccccc1O)C(=CC2C)C)C

InChI:

InChI=1/C18H24O3/c1-11-8-12(2)18(9-19)10-21-17(16(11)13(18)3)14-6-4-5-7-15(14)20/h4-8,12-13,16-17,19-20H,9-10H2,1-3H3/t12-,13+,16-,17+,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.299 kcal/mol

Physical Properties
Molecular Weight: 288.387 g/mol	logS: -2.89199	SlogP: 3.386	Reactive groups: 0

Topological Properties
Globularity: 0.307776	Sterimol/B1: 4.00703	Sterimol/B2: 4.40283	Sterimol/B3: 4.51871
Sterimol/B4: 6.31779	Sterimol/L: 12.5351

Surface and Volume Properties
Accessible surface: 476.055	Positive charged surface: 321.599	Negative charged surface: 154.456	Volume: 285.75
Hydrophobic surface: 355.439	Hydrophilic surface: 120.616

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.