MMsINC Database Search


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MMsINC code: MMs02396613

Type: Neutral
Formula: C₉H₁₆O₅

SMILES:

O1C2OC(OC2C(O)C1CCO)(C)C

InChI:

InChI=1/C9H16O5/c1-9(2)13-7-6(11)5(3-4-10)12-8(7)14-9/h5-8,10-11H,3-4H2,1-2H3/t5-,6+,7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4385 kcal/mol

Physical Properties
Molecular Weight: 204.222 g/mol	logS: -0.70394	SlogP: -0.3939	Reactive groups: 0

Topological Properties
Globularity: 0.121007	Sterimol/B1: 2.19767	Sterimol/B2: 3.40667	Sterimol/B3: 3.91243
Sterimol/B4: 4.73415	Sterimol/L: 12.8352

Surface and Volume Properties
Accessible surface: 404.46	Positive charged surface: 292.832	Negative charged surface: 111.628	Volume: 188.625
Hydrophobic surface: 220.562	Hydrophilic surface: 183.898

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.