MMsINC Database Search


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MMsINC code: MMs02813273

Type: Ionized
Formula: C₈H₁₂NO₆-

SMILES:

O(C(=O)CCC(=O)[O-])CCC([NH3+])C(=O)[O-]

InChI:

InChI=1/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/p-1/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.34441 kcal/mol

Physical Properties
Molecular Weight: 218.185 g/mol	logS: -0.14387	SlogP: -4.1898	Reactive groups: 1

Topological Properties
Globularity: 0.0546705	Sterimol/B1: 2.94926	Sterimol/B2: 3.23225	Sterimol/B3: 3.27954
Sterimol/B4: 4.01264	Sterimol/L: 14.7765

Surface and Volume Properties
Accessible surface: 425.155	Positive charged surface: 252.736	Negative charged surface: 172.419	Volume: 187.625
Hydrophobic surface: 148.117	Hydrophilic surface: 277.038

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	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: 1

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Parent related molecule:

MMs02813272
PUBCHEM-ZINC01530265