MMsINC Database Search


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MMsINC code: MMs02330841

Type: Neutral
Formula: C₆H₁₁NO₄

SMILES:

OC(=O)C(NC)CCC(O)=O

InChI:

InChI=1/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.1378 kcal/mol

Physical Properties
Molecular Weight: 161.157 g/mol	logS: 0.56715	SlogP: -0.4762	Reactive groups: 0

Topological Properties
Globularity: 0.104213	Sterimol/B1: 2.40615	Sterimol/B2: 2.73963	Sterimol/B3: 3.03763
Sterimol/B4: 6.04087	Sterimol/L: 10.8274

Surface and Volume Properties
Accessible surface: 351.759	Positive charged surface: 247.084	Negative charged surface: 104.675	Volume: 147.5
Hydrophobic surface: 149.664	Hydrophilic surface: 202.095

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

MMs02330842
NCID-ZINC01701273