MMsINC Database Search


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MMsINC code: MMs03855405

Type: Ionized
Formula: C₆H₁₀NO₄-

SMILES:

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

InChI:

InChI=1/C6H11NO4/c1-6(2,5(10)11)3(7)4(8)9/h3H,7H2,1-2H3,(H,8,9)(H,10,11)/p-1/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.88657 kcal/mol

Physical Properties
Molecular Weight: 160.149 g/mol	logS: -0.05555	SlogP: -3.8771	Reactive groups: 0

Topological Properties
Globularity: 0.465668	Sterimol/B1: 2.59216	Sterimol/B2: 3.77095	Sterimol/B3: 4.03726
Sterimol/B4: 4.91002	Sterimol/L: 8.19627

Surface and Volume Properties
Accessible surface: 313.002	Positive charged surface: 173.279	Negative charged surface: 139.723	Volume: 138.75
Hydrophobic surface: 98.4121	Hydrophilic surface: 214.5899

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs03855404
PUBCHEM-ZINC06762073