MMsINC Database Search


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MMsINC code: MMs03586815

Type: Neutral
Formula: C₁₂H₂₃NO₈

SMILES:

O1C(CO)C(O)C(O)C(O)C1OC1CNCC(CO)C1O

InChI:

InChI=1/C12H23NO8/c14-3-5-1-13-2-6(8(5)16)20-12-11(19)10(18)9(17)7(4-15)21-12/h5-19H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2038 kcal/mol

Physical Properties
Molecular Weight: 309.315 g/mol	logS: 1.31774	SlogP: -4.2559	Reactive groups: 0

Topological Properties
Globularity: 0.110256	Sterimol/B1: 2.94486	Sterimol/B2: 4.22906	Sterimol/B3: 4.74936
Sterimol/B4: 6.10278	Sterimol/L: 15.0047

Surface and Volume Properties
Accessible surface: 527.823	Positive charged surface: 425.569	Negative charged surface: 102.254	Volume: 270.5
Hydrophobic surface: 243.797	Hydrophilic surface: 284.026

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 9	Acid groups: 0	Basic groups: 0
Chiral centers: 8

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.