MMsINC Database Search


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MMsINC code: MMs03206579

Type: Neutral
Formula: C₅H₉NO₄

SMILES:

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

InChI:

InChI=1/C5H9NO4/c6-4(5(9)10)1-3(8)2-7/h4,7H,1-2,6H2,(H,9,10)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0443 kcal/mol

Physical Properties
Molecular Weight: 147.13 g/mol	logS: 0.71153	SlogP: -1.6502	Reactive groups: 1

Topological Properties
Globularity: 0.0949185	Sterimol/B1: 2.56698	Sterimol/B2: 2.72151	Sterimol/B3: 3.21075
Sterimol/B4: 4.19176	Sterimol/L: 10.9512

Surface and Volume Properties
Accessible surface: 320.864	Positive charged surface: 214.86	Negative charged surface: 106.004	Volume: 127.5
Hydrophobic surface: 96.4858	Hydrophilic surface: 224.3782

Pharmacophoric Properties
Hydrogen bond donors: 4	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: no related molecules available.