MMsINC Database Search


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MMsINC code: MMs02888858

Type: Neutral
Formula: C₁₆H₂₀O₃

SMILES:

O1CC2(CC(C1c1ccccc1O)C(=CC2)C)CO

InChI:

InChI=1/C16H20O3/c1-11-6-7-16(9-17)8-13(11)15(19-10-16)12-4-2-3-5-14(12)18/h2-6,13,15,17-18H,7-10H2,1H3/t13-,15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9548 kcal/mol

Physical Properties
Molecular Weight: 260.333 g/mol	logS: -1.86155	SlogP: 2.894	Reactive groups: 0

Topological Properties
Globularity: 0.27165	Sterimol/B1: 2.02686	Sterimol/B2: 4.02077	Sterimol/B3: 4.27238
Sterimol/B4: 8.64047	Sterimol/L: 12.0545

Surface and Volume Properties
Accessible surface: 456.057	Positive charged surface: 318.963	Negative charged surface: 137.094	Volume: 257.25
Hydrophobic surface: 353.524	Hydrophilic surface: 102.533

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.