MMsINC Database Search


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

MMsINC code: MMs01873207

Type: Neutral
Formula: C₁₇H₂₄O₆

SMILES:

O1CCCC1CCC(=O)C1C(=O)C(C(OC)=O)C(CC1=O)(C)C

InChI:

InChI=1/C17H24O6/c1-17(2)9-12(19)13(15(20)14(17)16(21)22-3)11(18)7-6-10-5-4-8-23-10/h10,13-14H,4-9H2,1-3H3/t10-,13+,14+/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6909 kcal/mol

Physical Properties
Molecular Weight: 324.373 g/mol	logS: -2.5474	SlogP: 1.4882	Reactive groups: 1

Topological Properties
Globularity: 0.0766422	Sterimol/B1: 2.82353	Sterimol/B2: 3.16734	Sterimol/B3: 4.75923
Sterimol/B4: 7.29744	Sterimol/L: 16.1733

Surface and Volume Properties
Accessible surface: 566.649	Positive charged surface: 408.654	Negative charged surface: 157.995	Volume: 307.625
Hydrophobic surface: 428.083	Hydrophilic surface: 138.566

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01873209 IBS-ZINC03985060	MMs01873208 IBS-ZINC03985060	MMs01873210 IBS-ZINC03985060
MMs01873211 IBS-ZINC03985060