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MMsINC code: MMs03079913

Type: Ionized
Formula: C₁₁H₁₆NO₈-

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)/p-1/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)=49.5314 kcal/mol

Physical Properties
Molecular Weight: 290.248 g/mol	logS: 0.04233	SlogP: -4.4013	Reactive groups: 0

Topological Properties
Globularity: 0.267247	Sterimol/B1: 2.53156	Sterimol/B2: 2.64428	Sterimol/B3: 5.463
Sterimol/B4: 9.09111	Sterimol/L: 11.5634

Surface and Volume Properties
Accessible surface: 471.19	Positive charged surface: 280.697	Negative charged surface: 190.493	Volume: 240.25
Hydrophobic surface: 210.269	Hydrophilic surface: 260.921

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 2	Basic groups: 0
Chiral centers: 5

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs03079912
PUBCHEM-ZINC03870799