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MMsINC code: MMs03079239

Type: Ionized
Formula: C₉H₁₃NO₆-2

SMILES:

OCCCC(NC(=O)CCC(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C9H15NO6/c11-5-1-2-6(9(15)16)10-7(12)3-4-8(13)14/h6,11H,1-5H2,(H,10,12)(H,13,14)(H,15,16)/p-2/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7916 kcal/mol

Physical Properties
Molecular Weight: 231.204 g/mol	logS: -0.24053	SlogP: -3.4763	Reactive groups: 0

Topological Properties
Globularity: 0.0815664	Sterimol/B1: 2.9157	Sterimol/B2: 3.36428	Sterimol/B3: 3.90259
Sterimol/B4: 6.17782	Sterimol/L: 13.1874

Surface and Volume Properties
Accessible surface: 442.49	Positive charged surface: 254.02	Negative charged surface: 188.471	Volume: 200.75
Hydrophobic surface: 176.534	Hydrophilic surface: 265.956

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs03079238
PUBCHEM-ZINC03870102