MMsINC Database Search


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MMsINC code: MMs02246223

Type: Ionized
Formula: C₆H₇NO₄-2

SMILES:

O=C([O-])C(N)C(CC(=O)[O-])=C

InChI:

InChI=1/C6H9NO4/c1-3(2-4(8)9)5(7)6(10)11/h5H,1-2,7H2,(H,8,9)(H,10,11)/p-2/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3291 kcal/mol

Physical Properties
Molecular Weight: 157.125 g/mol	logS: -0.18222	SlogP: -3.2402	Reactive groups: 0

Topological Properties
Globularity: 0.25294	Sterimol/B1: 2.39266	Sterimol/B2: 3.15508	Sterimol/B3: 4.0582
Sterimol/B4: 4.91079	Sterimol/L: 8.96238

Surface and Volume Properties
Accessible surface: 320.213	Positive charged surface: 130.491	Negative charged surface: 189.722	Volume: 136.125
Hydrophobic surface: 69.3383	Hydrophilic surface: 250.8747

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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

search links for this molecule:

Parent related molecule:

MMs02246222
NCID-ZINC01591538