MMsINC Database Search


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MMsINC code: MMs03496411

Type: Neutral
Formula: C₁₃H₂₃NO₉

SMILES:

O1C(CO)C(O)C(O)C(NC)C1OC(C(O)(C(O)C)C=O)C=O

InChI:

InChI=1/C13H23NO9/c1-6(18)13(21,5-17)8(4-16)23-12-9(14-2)11(20)10(19)7(3-15)22-12/h4-12,14-15,18-21H,3H2,1-2H3/t6-,7-,8+,9+,10+,11-,12+,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.012 kcal/mol

Physical Properties
Molecular Weight: 337.325 g/mol	logS: 0.94806	SlogP: -4.0917	Reactive groups: 1

Topological Properties
Globularity: 0.13569	Sterimol/B1: 3.65425	Sterimol/B2: 4.00021	Sterimol/B3: 5.22651
Sterimol/B4: 5.57628	Sterimol/L: 13.6701

Surface and Volume Properties
Accessible surface: 522.574	Positive charged surface: 397.169	Negative charged surface: 125.405	Volume: 291.25
Hydrophobic surface: 240.46	Hydrophilic surface: 282.114

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 10	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.