MMsINC Database Search


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MMsINC code: MMs02274484

Type: Neutral
Formula: C₁₅H₂₀O₃

SMILES:

O(C)c1cc(ccc1OC)\C=C\C(=O)C(C)(C)C

InChI:

InChI=1/C15H20O3/c1-15(2,3)14(16)9-7-11-6-8-12(17-4)13(10-11)18-5/h6-10H,1-5H3/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3477 kcal/mol

Physical Properties
Molecular Weight: 248.322 g/mol	logS: -2.90904	SlogP: 3.3322	Reactive groups: 1

Topological Properties
Globularity: 0.0431107	Sterimol/B1: 3.62364	Sterimol/B2: 3.62467	Sterimol/B3: 4.09634
Sterimol/B4: 5.44987	Sterimol/L: 14.9395

Surface and Volume Properties
Accessible surface: 511.444	Positive charged surface: 360.194	Negative charged surface: 151.25	Volume: 259
Hydrophobic surface: 414.414	Hydrophilic surface: 97.03

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

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.