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MMsINC code: MMs03209607

Type: Ionized
Formula: C₁₁H₁₄N₂O₇-2

SMILES:

O=C([O-])C1N(CCC1)C(=O)C[NH+](CC(=O)[O-])CC(=O)[O-]

InChI:

InChI=1/C11H16N2O7/c14-8(13-3-1-2-7(13)11(19)20)4-12(5-9(15)16)6-10(17)18/h7H,1-6H2,(H,15,16)(H,17,18)(H,19,20)/p-2/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5593 kcal/mol

Physical Properties
Molecular Weight: 286.24 g/mol	logS: -0.85187	SlogP: -6.888	Reactive groups: 0

Topological Properties
Globularity: 0.137	Sterimol/B1: 2.59327	Sterimol/B2: 3.80117	Sterimol/B3: 4.66073
Sterimol/B4: 5.84627	Sterimol/L: 12.5227

Surface and Volume Properties
Accessible surface: 477.845	Positive charged surface: 239.671	Negative charged surface: 238.174	Volume: 241.625
Hydrophobic surface: 186.311	Hydrophilic surface: 291.534

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 6	Basic groups: 1
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: 0

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Parent related molecule:

MMs03209606
PUBCHEM-ZINC05134621