MMsINC Database Search


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MMsINC code: MMs03269582

Type: Neutral
Formula: C₁₅H₂₀O₃

SMILES:

O1c2cc(ccc2OC1)\C=C/C(O)CC(C)(C)C

InChI:

InChI=1/C15H20O3/c1-15(2,3)9-12(16)6-4-11-5-7-13-14(8-11)18-10-17-13/h4-8,12,16H,9-10H2,1-3H3/b6-4-/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8009 kcal/mol

Physical Properties
Molecular Weight: 248.322 g/mol	logS: -3.69146	SlogP: 3.2256	Reactive groups: 0

Topological Properties
Globularity: 0.150515	Sterimol/B1: 2.83549	Sterimol/B2: 3.50303	Sterimol/B3: 4.8531
Sterimol/B4: 5.57558	Sterimol/L: 13.5902

Surface and Volume Properties
Accessible surface: 470.408	Positive charged surface: 325.052	Negative charged surface: 145.356	Volume: 254.25
Hydrophobic surface: 335.931	Hydrophilic surface: 134.477

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

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.