MMsINC Database Search


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MMsINC code: MMs02853046

Type: Neutral
Formula: C₁₆H₂₂O₄

SMILES:

O(C(=O)c1ccc(cc1)C(OCC(C)C)=O)CC(C)C

InChI:

InChI=1/C16H22O4/c1-11(2)9-19-15(17)13-5-7-14(8-6-13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7207 kcal/mol

Physical Properties
Molecular Weight: 278.348 g/mol	logS: -3.60984	SlogP: 3.3122	Reactive groups: 0

Topological Properties
Globularity: 0.0221349	Sterimol/B1: 2.4191	Sterimol/B2: 2.47353	Sterimol/B3: 3.56741
Sterimol/B4: 6.98942	Sterimol/L: 18.1331

Surface and Volume Properties
Accessible surface: 570.343	Positive charged surface: 380.171	Negative charged surface: 190.172	Volume: 287.5
Hydrophobic surface: 416.971	Hydrophilic surface: 153.372

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