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FDA-ZINC00895032

MMsINC code: MMs01725264

Type: Neutral
Formula: C₄H₇NO₄

SMILES:

OC(=O)C(N)CC(O)=O

InChI:

InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.1205 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 133.103 g/mol	logS: 0.8445	SlogP: -1.127	Reactive groups: 0

Topological Properties
Globularity: 0.129611	Sterimol/B1: 2.54142	Sterimol/B2: 2.56104	Sterimol/B3: 3.26555
Sterimol/B4: 4.25505	Sterimol/L: 9.75731

Surface and Volume Properties
Accessible surface: 291.203	Positive charged surface: 182.081	Negative charged surface: 109.122	Volume: 109.625
Hydrophobic surface: 52.421	Hydrophilic surface: 238.782

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01725265
FDA-ZINC00895032