MMsINC Database Search


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MMsINC code: MMs03086488

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)/t1-,2-,3+,4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9136 kcal/mol

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

Topological Properties
Globularity: 0.157703	Sterimol/B1: 3.21537	Sterimol/B2: 3.32074	Sterimol/B3: 3.73574
Sterimol/B4: 4.37496	Sterimol/L: 10.2491

Surface and Volume Properties
Accessible surface: 378.59	Positive charged surface: 219.532	Negative charged surface: 159.058	Volume: 164.125
Hydrophobic surface: 56.6388	Hydrophilic surface: 321.9512

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

MMs03086489
PUBCHEM-ZINC03995772