MMsINC Database Search


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MMsINC code: MMs00543675

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.606 kcal/mol

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

Topological Properties
Globularity: 0.260959	Sterimol/B1: 2.56168	Sterimol/B2: 4.23897	Sterimol/B3: 4.42813
Sterimol/B4: 5.05604	Sterimol/L: 11.8158

Surface and Volume Properties
Accessible surface: 394.238	Positive charged surface: 361.138	Negative charged surface: 33.1001	Volume: 189
Hydrophobic surface: 346.843	Hydrophilic surface: 47.395

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.