MMsINC Database Search


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MMsINC code: MMs00461395

Type: Neutral
Formula: C₁₅H₂₀O₄

SMILES:

O1C(C1(C(OCC)=O)C)c1ccc(OC(C)C)cc1

InChI:

InChI=1/C15H20O4/c1-5-17-14(16)15(4)13(19-15)11-6-8-12(9-7-11)18-10(2)3/h6-10,13H,5H2,1-4H3/t13-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9547 kcal/mol

Physical Properties
Molecular Weight: 264.321 g/mol	logS: -3.41731	SlogP: 2.9624	Reactive groups: 1

Topological Properties
Globularity: 0.0569716	Sterimol/B1: 2.7911	Sterimol/B2: 3.56444	Sterimol/B3: 3.91093
Sterimol/B4: 4.23838	Sterimol/L: 17.6006

Surface and Volume Properties
Accessible surface: 537.844	Positive charged surface: 353.255	Negative charged surface: 184.589	Volume: 267.625
Hydrophobic surface: 413.009	Hydrophilic surface: 124.835

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

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.