MMsINC Database Search


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MMsINC code: MMs02253352

Type: Neutral
Formula: C₁₆H₂₀O₄

SMILES:

O(C(=O)C1CC(CCC1C(OC)=O)c1ccccc1)C

InChI:

InChI=1/C16H20O4/c1-19-15(17)13-9-8-12(10-14(13)16(18)20-2)11-6-4-3-5-7-11/h3-7,12-14H,8-10H2,1-2H3/t12-,13+,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0995 kcal/mol

Physical Properties
Molecular Weight: 276.332 g/mol	logS: -3.00482	SlogP: 2.5325	Reactive groups: 0

Topological Properties
Globularity: 0.156479	Sterimol/B1: 2.07234	Sterimol/B2: 3.07047	Sterimol/B3: 3.96518
Sterimol/B4: 9.95515	Sterimol/L: 12.387

Surface and Volume Properties
Accessible surface: 503.267	Positive charged surface: 365.963	Negative charged surface: 137.304	Volume: 272.5
Hydrophobic surface: 451.688	Hydrophilic surface: 51.579

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

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.