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MMsINC code: MMs02900693

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6783 kcal/mol

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

Topological Properties
Globularity: 0.16518	Sterimol/B1: 2.50674	Sterimol/B2: 2.57035	Sterimol/B3: 3.20124
Sterimol/B4: 5.50878	Sterimol/L: 10.4309

Surface and Volume Properties
Accessible surface: 325.81	Positive charged surface: 216.005	Negative charged surface: 109.804	Volume: 136.75
Hydrophobic surface: 92.6402	Hydrophilic surface: 233.1698

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

MMs02900694
PUBCHEM-ZINC02558026