MMsINC Database Search


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MMsINC code: MMs02448665

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)=56.8336 kcal/mol

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

Topological Properties
Globularity: 0.133994	Sterimol/B1: 2.61026	Sterimol/B2: 2.97836	Sterimol/B3: 3.60677
Sterimol/B4: 6.07299	Sterimol/L: 12.5305

Surface and Volume Properties
Accessible surface: 427.575	Positive charged surface: 306.506	Negative charged surface: 121.069	Volume: 198
Hydrophobic surface: 216.835	Hydrophilic surface: 210.74

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

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Ions/Tautomers related molecules: no related molecules available.