MMsINC Database Search


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MMsINC code: MMs03033738

Type: Ionized
Formula: C₉H₁₅N₂O₅-

SMILES:

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

InChI:

InChI=1/C9H16N2O5/c1-2-5(8(13)14)11-6(9(15)16)3-4-7(10)12/h5-6,11H,2-4H2,1H3,(H2,10,12)(H,13,14)(H,15,16)/p-1/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0372 kcal/mol

Physical Properties
Molecular Weight: 231.228 g/mol	logS: -0.7369	SlogP: -4.5377	Reactive groups: 0

Topological Properties
Globularity: 0.136948	Sterimol/B1: 2.46025	Sterimol/B2: 4.80738	Sterimol/B3: 5.2753
Sterimol/B4: 5.46351	Sterimol/L: 12.3198

Surface and Volume Properties
Accessible surface: 422.788	Positive charged surface: 237.746	Negative charged surface: 185.042	Volume: 208.375
Hydrophobic surface: 136.646	Hydrophilic surface: 286.142

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:

MMs03033737
PUBCHEM-ZINC03650149