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MMsINC code: MMs03404165

Type: Neutral
Formula: C₈H₁₁NO₅

SMILES:

OC(=O)C(N\C=C\C=O)C(=O)CCO

InChI:

InChI=1/C8H11NO5/c10-4-1-3-9-7(8(13)14)6(12)2-5-11/h1,3-4,7,9,11H,2,5H2,(H,13,14)/b3-1+/t7-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2836 kcal/mol

Physical Properties
Molecular Weight: 201.178 g/mol	logS: 0.33083	SlogP: -1.3067	Reactive groups: 1

Topological Properties
Globularity: 0.0621249	Sterimol/B1: 2.55632	Sterimol/B2: 3.42896	Sterimol/B3: 3.43238
Sterimol/B4: 4.84491	Sterimol/L: 14.3824

Surface and Volume Properties
Accessible surface: 410.664	Positive charged surface: 258.614	Negative charged surface: 152.05	Volume: 177.375
Hydrophobic surface: 162.174	Hydrophilic surface: 248.49

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

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Ions/Tautomers related molecules

MMs03404167
PUBCHEM-ZINC05828742