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MMsINC code: MMs03147397

Type: Ionized
Formula: C₈H₁₁NO₅-2

SMILES:

O=C(NC(CCCC(=O)[O-])C(=O)[O-])C

InChI:

InChI=1/C8H13NO5/c1-5(10)9-6(8(13)14)3-2-4-7(11)12/h6H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-2/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7212 kcal/mol

Physical Properties
Molecular Weight: 201.178 g/mol	logS: -0.56851	SlogP: -2.8388	Reactive groups: 0

Topological Properties
Globularity: 0.115064	Sterimol/B1: 2.52965	Sterimol/B2: 2.60336	Sterimol/B3: 3.64593
Sterimol/B4: 7.32409	Sterimol/L: 12.0388

Surface and Volume Properties
Accessible surface: 397.302	Positive charged surface: 206.091	Negative charged surface: 191.211	Volume: 178.75
Hydrophobic surface: 174.07	Hydrophilic surface: 223.232

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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

search links for this molecule:

Parent related molecule:

MMs03147396
PUBCHEM-ZINC04654832