MMsINC Database Search


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MMsINC code: MMs02422469

Type: Ionized
Formula: C₈H₁₃N₂O₅-

SMILES:

O=C(NCCC(=O)[O-])C([NH3+])CCC(=O)[O-]

InChI:

InChI=1/C8H14N2O5/c9-5(1-2-6(11)12)8(15)10-4-3-7(13)14/h5H,1-4,9H2,(H,10,15)(H,11,12)(H,13,14)/p-1/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.37006 kcal/mol

Physical Properties
Molecular Weight: 217.201 g/mol	logS: 0.09173	SlogP: -4.6168	Reactive groups: 0

Topological Properties
Globularity: 0.0636552	Sterimol/B1: 2.78473	Sterimol/B2: 3.15677	Sterimol/B3: 3.85095
Sterimol/B4: 4.44957	Sterimol/L: 14.8086

Surface and Volume Properties
Accessible surface: 428.387	Positive charged surface: 256.766	Negative charged surface: 171.622	Volume: 189.25
Hydrophobic surface: 136.549	Hydrophilic surface: 291.838

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

MMs02422468
NCID-ZINC04974453