MMsINC Database Search


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MMsINC code: MMs03216005

Type: Ionized
Formula: C₉H₁₈N₂O₃

SMILES:

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

InChI:

InChI=1/C9H18N2O3/c1-7(12)10-8(5-9(13)14)6-11(2,3)4/h8H,5-6H2,1-4H3,(H-,10,12,13,14)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.9283 kcal/mol

Physical Properties
Molecular Weight: 202.254 g/mol	logS: 0.32381	SlogP: -1.6627	Reactive groups: 0

Topological Properties
Globularity: 0.162574	Sterimol/B1: 2.53493	Sterimol/B2: 3.18977	Sterimol/B3: 3.34855
Sterimol/B4: 7.32955	Sterimol/L: 10.8725

Surface and Volume Properties
Accessible surface: 408.493	Positive charged surface: 303.441	Negative charged surface: 105.052	Volume: 205.625
Hydrophobic surface: 241.272	Hydrophilic surface: 167.221

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs03216004
PUBCHEM-ZINC05160354