MMsINC Database Search


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MMsINC code: MMs03505238

Type: Ionized
Formula: C₈H₁₃N₂O₅-

SMILES:

O=C(NC(C(=O)[O-])C)CC([NH3+])CC(=O)[O-]

InChI:

InChI=1/C8H14N2O5/c1-4(8(14)15)10-6(11)2-5(9)3-7(12)13/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/p-1/t4-,5+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-31.7674 kcal/mol

Physical Properties
Molecular Weight: 217.201 g/mol	logS: -0.03371	SlogP: -4.6184	Reactive groups: 0

Topological Properties
Globularity: 0.0808131	Sterimol/B1: 2.2409	Sterimol/B2: 2.31378	Sterimol/B3: 4.12612
Sterimol/B4: 4.74041	Sterimol/L: 14.2616

Surface and Volume Properties
Accessible surface: 409.322	Positive charged surface: 242.396	Negative charged surface: 166.926	Volume: 188.25
Hydrophobic surface: 147.433	Hydrophilic surface: 261.889

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:

MMs03505237
PUBCHEM-ZINC06032500