MMsINC Database Search


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MMsINC code: MMs01874566

Type: Neutral
Formula: C₁₈H₂₄O₃

SMILES:

O1c2c(C3OCC4(CO)C(C3C1(CC4C)C)C)cccc2

InChI:

InChI=1/C18H24O3/c1-11-8-17(3)15-12(2)18(11,9-19)10-20-16(15)13-6-4-5-7-14(13)21-17/h4-7,11-12,15-16,19H,8-10H2,1-3H3/t11-,12+,15-,16-,17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.276 kcal/mol

Physical Properties
Molecular Weight: 288.387 g/mol	logS: -3.78562	SlogP: 3.2753	Reactive groups: 0

Topological Properties
Globularity: 0.190958	Sterimol/B1: 2.52848	Sterimol/B2: 3.65868	Sterimol/B3: 5.53264
Sterimol/B4: 5.55406	Sterimol/L: 13.4208

Surface and Volume Properties
Accessible surface: 477.101	Positive charged surface: 332.838	Negative charged surface: 144.263	Volume: 284.25
Hydrophobic surface: 379.234	Hydrophilic surface: 97.867

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.