MMsINC Database Search


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MMsINC code: MMs03569197

Type: Neutral
Formula: C₆H₉NO₄

SMILES:

OC(=O)C1NCC1CC(O)=O

InChI:

InChI=1/C6H9NO4/c8-4(9)1-3-2-7-5(3)6(10)11/h3,5,7H,1-2H2,(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)=24.7351 kcal/mol

Physical Properties
Molecular Weight: 159.141 g/mol	logS: 0.54375	SlogP: -0.8663	Reactive groups: 0

Topological Properties
Globularity: 0.178546	Sterimol/B1: 2.42817	Sterimol/B2: 2.46322	Sterimol/B3: 3.83035
Sterimol/B4: 5.76068	Sterimol/L: 9.65599

Surface and Volume Properties
Accessible surface: 322.454	Positive charged surface: 153.115	Negative charged surface: 103.302	Volume: 136.5
Hydrophobic surface: 92.2521	Hydrophilic surface: 230.2019

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

MMs03569198
PUBCHEM-ZINC06158191