MMsINC Database Search


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

MMsINC code: MMs02448663

Type: Neutral
Formula: C₉H₁₄O₇

SMILES:

O1C(C(O)C(O)C1OCC)C1OC(OC1)=O

InChI:

InChI=1/C9H14O7/c1-2-13-8-6(11)5(10)7(16-8)4-3-14-9(12)15-4/h4-8,10-11H,2-3H2,1H3/t4-,5-,6+,7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0728 kcal/mol

Physical Properties
Molecular Weight: 234.204 g/mol	logS: -0.46135	SlogP: -0.995	Reactive groups: 0

Topological Properties
Globularity: 0.096034	Sterimol/B1: 2.53437	Sterimol/B2: 2.57738	Sterimol/B3: 3.4126
Sterimol/B4: 6.27209	Sterimol/L: 13.3371

Surface and Volume Properties
Accessible surface: 432.287	Positive charged surface: 314.345	Negative charged surface: 117.942	Volume: 199.5
Hydrophobic surface: 225.857	Hydrophilic surface: 206.43

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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: no related molecules available.