MMsINC Database Search


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MMsINC code: MMs00017553

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)=17.9947 kcal/mol

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

Topological Properties
Globularity: 0.145854	Sterimol/B1: 2.11021	Sterimol/B2: 2.97692	Sterimol/B3: 3.22917
Sterimol/B4: 5.58953	Sterimol/L: 10.5816

Surface and Volume Properties
Accessible surface: 326.977	Positive charged surface: 154.104	Negative charged surface: 110.627	Volume: 138
Hydrophobic surface: 95.2806	Hydrophilic surface: 231.6964

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

MMs00017554
ACROSORGANICS-ZINC04262470