MMsINC Database Search


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MMsINC code: MMs03502762

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)=154.539 kcal/mol

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

Topological Properties
Globularity: 0.141574	Sterimol/B1: 3.41965	Sterimol/B2: 4.38368	Sterimol/B3: 4.6922
Sterimol/B4: 6.04815	Sterimol/L: 13.0325

Surface and Volume Properties
Accessible surface: 519.694	Positive charged surface: 394.469	Negative charged surface: 125.225	Volume: 293
Hydrophobic surface: 246.442	Hydrophilic surface: 273.252

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.