MMsINC Database Search


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MMsINC code: MMs02493112

Type: Neutral
Formula: C₉H₁₄O₅

SMILES:

O1C(OCC12OCC(O)C1OC12)(C)C

InChI:

InChI=1/C9H14O5/c1-8(2)12-4-9(14-8)7-6(13-7)5(10)3-11-9/h5-7,10H,3-4H2,1-2H3/t5-,6+,7+,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5803 kcal/mol

Physical Properties
Molecular Weight: 202.206 g/mol	logS: -1.17142	SlogP: -0.3759	Reactive groups: 1

Topological Properties
Globularity: 0.13172	Sterimol/B1: 3.25441	Sterimol/B2: 3.41968	Sterimol/B3: 3.58346
Sterimol/B4: 4.33564	Sterimol/L: 11.6874

Surface and Volume Properties
Accessible surface: 380.88	Positive charged surface: 256.67	Negative charged surface: 124.21	Volume: 179.625
Hydrophobic surface: 243.005	Hydrophilic surface: 137.875

Pharmacophoric Properties
Hydrogen bond donors: 1	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.