MMsINC Database Search


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MMsINC code: MMs02902219

Type: Neutral
Formula: C₆H₉NO₄

SMILES:

OC(=O)C1CC1C(N)C(O)=O

InChI:

InChI=1/C6H9NO4/c7-4(6(10)11)2-1-3(2)5(8)9/h2-4H,1,7H2,(H,8,9)(H,10,11)/t2-,3+,4+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9151 kcal/mol

Physical Properties
Molecular Weight: 159.141 g/mol	logS: 0.543	SlogP: -0.881	Reactive groups: 0

Topological Properties
Globularity: 0.222744	Sterimol/B1: 2.2764	Sterimol/B2: 2.52358	Sterimol/B3: 3.97624
Sterimol/B4: 4.72369	Sterimol/L: 10.4988

Surface and Volume Properties
Accessible surface: 325.365	Positive charged surface: 209.688	Negative charged surface: 115.677	Volume: 137.375
Hydrophobic surface: 93.1788	Hydrophilic surface: 232.1862

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02902220
PUBCHEM-ZINC02567711