MMsINC Database Search


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MMsINC code: MMs02596374

Type: Neutral
Formula: C₁₈H₂₀O₃

SMILES:

O(C(C(OC(C)C)=O)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C18H20O3/c1-13(2)20-18(19)14(3)21-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14H,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5738 kcal/mol

Physical Properties
Molecular Weight: 284.355 g/mol	logS: -5.25144	SlogP: 4.0725	Reactive groups: 0

Topological Properties
Globularity: 0.0396562	Sterimol/B1: 2.32558	Sterimol/B2: 3.04028	Sterimol/B3: 5.38332
Sterimol/B4: 5.50335	Sterimol/L: 18.5366

Surface and Volume Properties
Accessible surface: 564.931	Positive charged surface: 322.189	Negative charged surface: 232.301	Volume: 290.5
Hydrophobic surface: 468.858	Hydrophilic surface: 96.073

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.