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MMsINC code: MMs00016265

Type: Neutral
Formula: C₁₁H₁₉NO₉

SMILES:

O1C(C(O)C(O)CO)C(NC(=O)C)C(O)CC1(O)C(O)=O

InChI:

InChI=1/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8-,9+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1255 kcal/mol

Physical Properties
Molecular Weight: 309.271 g/mol	logS: 0.69718	SlogP: -3.8718	Reactive groups: 0

Topological Properties
Globularity: 0.131427	Sterimol/B1: 2.15784	Sterimol/B2: 3.27255	Sterimol/B3: 3.32703
Sterimol/B4: 9.99255	Sterimol/L: 12.218

Surface and Volume Properties
Accessible surface: 501.443	Positive charged surface: 340.757	Negative charged surface: 160.687	Volume: 256.75
Hydrophobic surface: 201.595	Hydrophilic surface: 299.848

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 9	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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

MMs00016266
ACROSORGANICS-ZINC03875865