MMsINC Database Search


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MMsINC code: MMs03034332

Type: Ionized
Formula: C₉H₁₅N₂O₅-

SMILES:

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

InChI:

InChI=1/C9H16N2O5/c1-2-6(9(15)16)11-7(12)3-5(10)4-8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-1/t5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-31.1548 kcal/mol

Physical Properties
Molecular Weight: 231.228 g/mol	logS: -0.23548	SlogP: -4.2283	Reactive groups: 0

Topological Properties
Globularity: 0.0761433	Sterimol/B1: 2.1252	Sterimol/B2: 2.78829	Sterimol/B3: 3.82254
Sterimol/B4: 6.28558	Sterimol/L: 13.5005

Surface and Volume Properties
Accessible surface: 436.164	Positive charged surface: 261.727	Negative charged surface: 174.437	Volume: 206.75
Hydrophobic surface: 177.213	Hydrophilic surface: 258.951

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:

MMs03034331
PUBCHEM-ZINC03652011