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MMsINC code: MMs03079914

Type: Neutral
Formula: C₁₁H₁₇NO₈

SMILES:

O1C(C(O)C(O)CO)C(NC(=O)C)C(O)C=C1C(O)=O

InChI:

InChI=1/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,8-,9+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3914 kcal/mol

Physical Properties
Molecular Weight: 291.256 g/mol	logS: 0.30278	SlogP: -3.0666	Reactive groups: 0

Topological Properties
Globularity: 0.107275	Sterimol/B1: 3.1677	Sterimol/B2: 3.31123	Sterimol/B3: 3.6192
Sterimol/B4: 8.44126	Sterimol/L: 12.0563

Surface and Volume Properties
Accessible surface: 485.984	Positive charged surface: 335.829	Negative charged surface: 150.155	Volume: 245.625
Hydrophobic surface: 200.049	Hydrophilic surface: 285.935

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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

MMs03079915
PUBCHEM-ZINC03870800