MMsINC Database Search


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MMsINC code: MMs02447721

Type: Neutral
Formula: C₁₀H₂₃NO₈

SMILES:

OC(C(O)C(O)CO)C(O)CNC(CO)(CO)CO

InChI:

InChI=1/C10H23NO8/c12-2-7(17)9(19)8(18)6(16)1-11-10(3-13,4-14)5-15/h6-9,11-19H,1-5H2/t6-,7-,8+,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.123 kcal/mol

Physical Properties
Molecular Weight: 285.293 g/mol	logS: 2.26284	SlogP: -5.2724	Reactive groups: 0

Topological Properties
Globularity: 0.0717863	Sterimol/B1: 3.06886	Sterimol/B2: 3.44383	Sterimol/B3: 4.48575
Sterimol/B4: 4.57771	Sterimol/L: 16.471

Surface and Volume Properties
Accessible surface: 507.033	Positive charged surface: 398.734	Negative charged surface: 108.299	Volume: 253.875
Hydrophobic surface: 188.34	Hydrophilic surface: 318.693

Pharmacophoric Properties
Hydrogen bond donors: 9	Hydrogen bond acceptors: 9	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02447722
NCID-ZINC05201844