MMsINC Database Search


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MMsINC code: MMs02496188

Type: Neutral
Formula: C₉H₁₆O₅

SMILES:

O1C(C2OC(OC2C1O)(C)C)C(O)C

InChI:

InChI=1/C9H16O5/c1-4(10)5-6-7(8(11)12-5)14-9(2,3)13-6/h4-8,10-11H,1-3H3/t4-,5-,6-,7+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3925 kcal/mol

Physical Properties
Molecular Weight: 204.222 g/mol	logS: -0.82938	SlogP: -0.3955	Reactive groups: 0

Topological Properties
Globularity: 0.177095	Sterimol/B1: 3.2668	Sterimol/B2: 3.52817	Sterimol/B3: 3.92534
Sterimol/B4: 5.24697	Sterimol/L: 11.4927

Surface and Volume Properties
Accessible surface: 406.623	Positive charged surface: 291.854	Negative charged surface: 114.769	Volume: 188.375
Hydrophobic surface: 218.074	Hydrophilic surface: 188.549

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.