MMsINC Database Search


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MMsINC code: MMs03416970

Type: Neutral
Formula: C₉H₁₈O₇

SMILES:

O1CC(O)C(O)C(O)C1OCCC(O)CO

InChI:

InChI=1/C9H18O7/c10-3-5(11)1-2-15-9-8(14)7(13)6(12)4-16-9/h5-14H,1-4H2/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)=68.6048 kcal/mol

Physical Properties
Molecular Weight: 238.236 g/mol	logS: 0.90554	SlogP: -2.8147	Reactive groups: 0

Topological Properties
Globularity: 0.0421882	Sterimol/B1: 2.49187	Sterimol/B2: 2.70455	Sterimol/B3: 3.0925
Sterimol/B4: 5.89678	Sterimol/L: 15.1351

Surface and Volume Properties
Accessible surface: 462.081	Positive charged surface: 358.532	Negative charged surface: 103.549	Volume: 209.5
Hydrophobic surface: 222.063	Hydrophilic surface: 240.018

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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.