MMsINC Database Search


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MMsINC code: MMs03937606

Type: Neutral
Formula: C₉H₁₆O₅

SMILES:

O1C2COC1C(OC)C(OC)C2OC

InChI:

InChI=1/C9H16O5/c1-10-6-5-4-13-9(14-5)8(12-3)7(6)11-2/h5-9H,4H2,1-3H3/t5-,6-,7+,8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.229 kcal/mol

Physical Properties
Molecular Weight: 204.222 g/mol	logS: -0.48215	SlogP: -0.2135	Reactive groups: 0

Topological Properties
Globularity: 0.478193	Sterimol/B1: 2.86504	Sterimol/B2: 3.94446	Sterimol/B3: 5.06703
Sterimol/B4: 6.04395	Sterimol/L: 9.52115

Surface and Volume Properties
Accessible surface: 396.826	Positive charged surface: 365.767	Negative charged surface: 31.0591	Volume: 190.125
Hydrophobic surface: 354.228	Hydrophilic surface: 42.598

Pharmacophoric Properties
Hydrogen bond donors: 0	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.