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MMsINC code: MMs02813292

Type: Ionized
Formula: C₉H₁₀NO₇-3

SMILES:

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

InChI:

InChI=1/C9H13NO7/c11-6(2-4-8(14)15)10-5(9(16)17)1-3-7(12)13/h5H,1-4H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/p-3/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6047 kcal/mol

Physical Properties
Molecular Weight: 244.179 g/mol	logS: -0.37951	SlogP: -4.7187	Reactive groups: 0

Topological Properties
Globularity: 0.0874409	Sterimol/B1: 3.0645	Sterimol/B2: 3.53004	Sterimol/B3: 4.85034
Sterimol/B4: 5.22995	Sterimol/L: 12.8164

Surface and Volume Properties
Accessible surface: 438.062	Positive charged surface: 200.195	Negative charged surface: 237.867	Volume: 198.75
Hydrophobic surface: 126.248	Hydrophilic surface: 311.814

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 6	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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Parent related molecule:

MMs02813291
PUBCHEM-ZINC01530296