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MMsINC code: MMs02308649

Type: Neutral
Formula: C₆H₁₁NO₄

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4689 kcal/mol

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

Topological Properties
Globularity: 0.227869	Sterimol/B1: 2.02767	Sterimol/B2: 2.70503	Sterimol/B3: 4.35119
Sterimol/B4: 4.42548	Sterimol/L: 10.7449

Surface and Volume Properties
Accessible surface: 329.6	Positive charged surface: 203.748	Negative charged surface: 125.852	Volume: 144.375
Hydrophobic surface: 87.8591	Hydrophilic surface: 241.7409

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

MMs02308650
NCID-ZINC01672630