MMsINC Database Search


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MMsINC code: MMs01988667

Type: Ionized
Formula: C₇H₈NO₄-

SMILES:

O=C1N(C(C(=O)[O-])C)C(=O)CC1

InChI:

InChI=1/C7H9NO4/c1-4(7(11)12)8-5(9)2-3-6(8)10/h4H,2-3H2,1H3,(H,11,12)/p-1/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.39405 kcal/mol

Physical Properties
Molecular Weight: 170.144 g/mol	logS: -0.54061	SlogP: -1.7262	Reactive groups: 0

Topological Properties
Globularity: 0.256367	Sterimol/B1: 2.39177	Sterimol/B2: 3.8326	Sterimol/B3: 4.19906
Sterimol/B4: 5.38765	Sterimol/L: 9.45585

Surface and Volume Properties
Accessible surface: 334.236	Positive charged surface: 173.699	Negative charged surface: 160.537	Volume: 145.375
Hydrophobic surface: 161.476	Hydrophilic surface: 172.76

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs01988666
IFLAB-ZINC02451756