MMsINC Database Search


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MMsINC code: MMs00137805

Type: Neutral
Formula: C₁₆H₂₀O₃

SMILES:

O1c2c(C3OCC4(CC3C1(CC4)C)CO)cccc2

InChI:

InChI=1/C16H20O3/c1-15-6-7-16(9-17)8-12(15)14(18-10-16)11-4-2-3-5-13(11)19-15/h2-5,12,14,17H,6-10H2,1H3/t12-,14-,15+,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.436 kcal/mol

Physical Properties
Molecular Weight: 260.333 g/mol	logS: -2.75518	SlogP: 2.7833	Reactive groups: 0

Topological Properties
Globularity: 0.139069	Sterimol/B1: 2.2744	Sterimol/B2: 3.52163	Sterimol/B3: 4.84495
Sterimol/B4: 5.00986	Sterimol/L: 13.602

Surface and Volume Properties
Accessible surface: 436.91	Positive charged surface: 313.669	Negative charged surface: 123.241	Volume: 246.625
Hydrophobic surface: 365.289	Hydrophilic surface: 71.621

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.