MMsINC Database Search


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MMsINC code: MMs03086484

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)=37.6126 kcal/mol

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

Topological Properties
Globularity: 0.28275	Sterimol/B1: 2.63104	Sterimol/B2: 3.6844	Sterimol/B3: 3.97412
Sterimol/B4: 4.61931	Sterimol/L: 10.1248

Surface and Volume Properties
Accessible surface: 350.685	Positive charged surface: 216.398	Negative charged surface: 134.286	Volume: 160
Hydrophobic surface: 78.2084	Hydrophilic surface: 272.4766

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

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Ions/Tautomers related molecules

MMs03086485
PUBCHEM-ZINC03995768