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MMsINC code: MMs02361034

Type: Neutral
Formula: C₆H₁₁NO₄

SMILES:

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

InChI:

InChI=1/C6H11NO4/c1-3(5(8)9)2-4(7)6(10)11/h3-4H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,4+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.6999 kcal/mol

Physical Properties
Molecular Weight: 161.157 g/mol	logS: 0.44096	SlogP: -0.4909	Reactive groups: 0

Topological Properties
Globularity: 0.247508	Sterimol/B1: 2.5242	Sterimol/B2: 2.6255	Sterimol/B3: 4.23777
Sterimol/B4: 4.98762	Sterimol/L: 9.80842

Surface and Volume Properties
Accessible surface: 341.679	Positive charged surface: 226.134	Negative charged surface: 115.545	Volume: 143.5
Hydrophobic surface: 96.9386	Hydrophilic surface: 244.7404

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02361035
NCID-ZINC01747048