MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00477233

Type: Neutral
Formula: C₁₄H₂₀O₅

SMILES:

O=C1C(C(OC)=O)C(CC(=O)C1C(=O)CCC)(C)C

InChI:

InChI=1/C14H20O5/c1-5-6-8(15)10-9(16)7-14(2,3)11(12(10)17)13(18)19-4/h10-11H,5-7H2,1-4H3/t10-,11-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5918 kcal/mol

Physical Properties
Molecular Weight: 268.309 g/mol	logS: -2.49304	SlogP: 1.3291	Reactive groups: 1

Topological Properties
Globularity: 0.119654	Sterimol/B1: 3.53809	Sterimol/B2: 3.99589	Sterimol/B3: 4.88522
Sterimol/B4: 5.30472	Sterimol/L: 13.6473

Surface and Volume Properties
Accessible surface: 493.2	Positive charged surface: 336.704	Negative charged surface: 156.495	Volume: 253.75
Hydrophobic surface: 339.3	Hydrophilic surface: 153.9

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00477234
AURORAFEINCHEMIE-ZINC06660094