MMsINC Database Search


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MMsINC code: MMs03078654

Type: Ionized
Formula: C₈H₁₄NO₄-

SMILES:

O=C([O-])C([NH2+]C(C(=O)[O-])C)CCC

InChI:

InChI=1/C8H15NO4/c1-3-4-6(8(12)13)9-5(2)7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/p-1/t5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1637 kcal/mol

Physical Properties
Molecular Weight: 188.203 g/mol	logS: -1.21708	SlogP: -3.3932	Reactive groups: 0

Topological Properties
Globularity: 0.195634	Sterimol/B1: 2.56655	Sterimol/B2: 3.5835	Sterimol/B3: 3.64602
Sterimol/B4: 6.44387	Sterimol/L: 11.351

Surface and Volume Properties
Accessible surface: 382.76	Positive charged surface: 212.427	Negative charged surface: 170.333	Volume: 179.75
Hydrophobic surface: 170.479	Hydrophilic surface: 212.281

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs03078653
PUBCHEM-ZINC03869557