MMsINC Database Search


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MMsINC code: MMs02384595

Type: Neutral
Formula: C₉H₁₈O₈

SMILES:

O1C(C(O)C(O)CO)C(O)C(O)C(O)C1OC

InChI:

InChI=1/C9H18O8/c1-16-9-7(15)5(13)6(14)8(17-9)4(12)3(11)2-10/h3-15H,2H2,1H3/t3-,4-,5-,6+,7-,8+,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.256 kcal/mol

Physical Properties
Molecular Weight: 254.235 g/mol	logS: 1.30985	SlogP: -3.8455	Reactive groups: 0

Topological Properties
Globularity: 0.158716	Sterimol/B1: 2.3625	Sterimol/B2: 3.22854	Sterimol/B3: 3.5506
Sterimol/B4: 7.51221	Sterimol/L: 12.4368

Surface and Volume Properties
Accessible surface: 443	Positive charged surface: 361.379	Negative charged surface: 81.6217	Volume: 217.875
Hydrophobic surface: 207.296	Hydrophilic surface: 235.704

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 7

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.