MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03086486

Type: Neutral
Formula: C₇H₉NO₆

SMILES:

OC(=O)C1C(C(N)C(O)=O)C1C(O)=O

InChI:

InChI=1/C7H9NO6/c8-4(7(13)14)1-2(5(9)10)3(1)6(11)12/h1-4H,8H2,(H,9,10)(H,11,12)(H,13,14)/t2-,3-,4+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1626 kcal/mol

Physical Properties
Molecular Weight: 203.15 g/mol	logS: 0.99245	SlogP: -1.5703	Reactive groups: 0

Topological Properties
Globularity: 0.210868	Sterimol/B1: 2.77394	Sterimol/B2: 3.63646	Sterimol/B3: 3.73359
Sterimol/B4: 4.92982	Sterimol/L: 11.0919

Surface and Volume Properties
Accessible surface: 370.897	Positive charged surface: 217.605	Negative charged surface: 153.292	Volume: 164
Hydrophobic surface: 53.0759	Hydrophilic surface: 317.8211

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	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

search links for this molecule:

Ions/Tautomers related molecules

MMs03086487
PUBCHEM-ZINC03995770