MMsINC Database Search


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MMsINC code: MMs02358594

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.8469 kcal/mol

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

Topological Properties
Globularity: 0.109612	Sterimol/B1: 2.56842	Sterimol/B2: 3.2521	Sterimol/B3: 3.59631
Sterimol/B4: 5.01216	Sterimol/L: 10.8613

Surface and Volume Properties
Accessible surface: 344.718	Positive charged surface: 215.731	Negative charged surface: 128.987	Volume: 151.75
Hydrophobic surface: 57.7314	Hydrophilic surface: 286.9866

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

MMs02358595
NCID-ZINC01737830