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PUBCHEM-ZINC05131909

MMsINC code: MMs03206830

Type: Ionized
Formula: C₄H₆NO₄-

SMILES:

OC(CC(=O)N)C(=O)[O-]

InChI:

InChI=1/C4H7NO4/c5-3(7)1-2(6)4(8)9/h2,6H,1H2,(H2,5,7)(H,8,9)/p-1/t2-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.0124 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 132.095 g/mol	logS: 0.19523	SlogP: -3.0274	Reactive groups: 0

Topological Properties
Globularity: 0.16033	Sterimol/B1: 2.57869	Sterimol/B2: 3.02099	Sterimol/B3: 3.33991
Sterimol/B4: 3.71522	Sterimol/L: 9.72022

Surface and Volume Properties
Accessible surface: 287.463	Positive charged surface: 153.921	Negative charged surface: 133.543	Volume: 104.875
Hydrophobic surface: 50.7678	Hydrophilic surface: 236.6952

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

MMs03206829
PUBCHEM-ZINC05131909