MMsINC Database Search


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MMsINC code: MMs00081540

Type: Neutral
Formula: C₁₆H₂₀O₄

SMILES:

O1C(C2(CCCCC2)C(=O)C(C)(C)C1=O)c1occc1

InChI:

InChI=1/C16H20O4/c1-15(2)13(17)16(8-4-3-5-9-16)12(20-14(15)18)11-7-6-10-19-11/h6-7,10,12H,3-5,8-9H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5837 kcal/mol

Physical Properties
Molecular Weight: 276.332 g/mol	logS: -4.01291	SlogP: 3.5188	Reactive groups: 0

Topological Properties
Globularity: 0.270822	Sterimol/B1: 2.35373	Sterimol/B2: 2.50141	Sterimol/B3: 4.89427
Sterimol/B4: 7.51572	Sterimol/L: 11.6019

Surface and Volume Properties
Accessible surface: 449.042	Positive charged surface: 276.878	Negative charged surface: 172.164	Volume: 262.75
Hydrophobic surface: 360.785	Hydrophilic surface: 88.257

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.