MMsINC Database Search


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MMsINC code: MMs02672651

Type: Neutral
Formula: C₁₅H₂₂O₃

SMILES:

O(C)c1cc(ccc1OC)CC(C(=O)CC)CC

InChI:

InChI=1/C15H22O3/c1-5-12(13(16)6-2)9-11-7-8-14(17-3)15(10-11)18-4/h7-8,10,12H,5-6,9H2,1-4H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3538 kcal/mol

Physical Properties
Molecular Weight: 250.338 g/mol	logS: -2.66006	SlogP: 3.25157	Reactive groups: 1

Topological Properties
Globularity: 0.20888	Sterimol/B1: 1.969	Sterimol/B2: 3.74001	Sterimol/B3: 4.52844
Sterimol/B4: 7.37615	Sterimol/L: 13.5626

Surface and Volume Properties
Accessible surface: 502.539	Positive charged surface: 382.656	Negative charged surface: 119.883	Volume: 264.375
Hydrophobic surface: 429.54	Hydrophilic surface: 72.999

Pharmacophoric Properties
Hydrogen bond donors: 0	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.