MMsINC Database Search


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MMsINC code: MMs02358588

Type: Neutral
Formula: C₆H₉NO₆

SMILES:

OC(=O)C(C(N)C(O)=O)CC(O)=O

InChI:

InChI=1/C6H9NO6/c7-4(6(12)13)2(5(10)11)1-3(8)9/h2,4H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/t2-,4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.1104 kcal/mol

Physical Properties
Molecular Weight: 191.139 g/mol	logS: 1.09218	SlogP: -1.4262	Reactive groups: 0

Topological Properties
Globularity: 0.1126	Sterimol/B1: 2.58971	Sterimol/B2: 3.26517	Sterimol/B3: 3.78472
Sterimol/B4: 4.80193	Sterimol/L: 10.9243

Surface and Volume Properties
Accessible surface: 341.865	Positive charged surface: 207.408	Negative charged surface: 134.457	Volume: 149.75
Hydrophobic surface: 53.8883	Hydrophilic surface: 287.9767

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02358589
NCID-ZINC01737824