MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03034217

Type: Ionized
Formula: C₈H₁₅N₂O₃-

SMILES:

O=C(NCC)CNC(CC)C(=O)[O-]

InChI:

InChI=1/C8H16N2O3/c1-3-6(8(12)13)10-5-7(11)9-4-2/h6,10H,3-5H2,1-2H3,(H,9,11)(H,12,13)/p-1/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0427 kcal/mol

Physical Properties
Molecular Weight: 187.219 g/mol	logS: -0.64253	SlogP: -1.7594	Reactive groups: 0

Topological Properties
Globularity: 0.105632	Sterimol/B1: 2.4129	Sterimol/B2: 3.27512	Sterimol/B3: 3.47566
Sterimol/B4: 5.80242	Sterimol/L: 12.3256

Surface and Volume Properties
Accessible surface: 408.965	Positive charged surface: 269.244	Negative charged surface: 139.721	Volume: 185.375
Hydrophobic surface: 243.418	Hydrophilic surface: 165.547

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
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:

MMs03034216
PUBCHEM-ZINC03651655