MMsINC Database Search


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MMsINC code: MMs02325655

Type: Ionized
Formula: C₇H₁₃N₂O₄-

SMILES:

O=C([O-])C(N)C(C([NH3+])C(=O)[O-])(C)C

InChI:

InChI=1/C7H14N2O4/c1-7(2,3(8)5(10)11)4(9)6(12)13/h3-4H,8-9H2,1-2H3,(H,10,11)(H,12,13)/p-1/t3-,4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7503 kcal/mol

Physical Properties
Molecular Weight: 189.191 g/mol	logS: -0.06676	SlogP: -4.5498	Reactive groups: 0

Topological Properties
Globularity: 0.355351	Sterimol/B1: 2.23667	Sterimol/B2: 2.35128	Sterimol/B3: 4.73126
Sterimol/B4: 5.19342	Sterimol/L: 10.4147

Surface and Volume Properties
Accessible surface: 346.652	Positive charged surface: 199.935	Negative charged surface: 146.717	Volume: 168.625
Hydrophobic surface: 93.5688	Hydrophilic surface: 253.0832

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

search links for this molecule:

Parent related molecule:

MMs02325654
NCID-ZINC01694469