MMsINC Database Search


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

MMsINC code: MMs00024992

Type: Ionized
Formula: C₇H₁₂NO₃-

SMILES:

O=C(NC(CCC)C(=O)[O-])C

InChI:

InChI=1/C7H13NO3/c1-3-4-6(7(10)11)8-5(2)9/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/p-1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.5017 kcal/mol

Physical Properties
Molecular Weight: 158.177 g/mol	logS: -1.07096	SlogP: -0.9589	Reactive groups: 0

Topological Properties
Globularity: 0.134557	Sterimol/B1: 2.53836	Sterimol/B2: 2.57974	Sterimol/B3: 3.54482
Sterimol/B4: 6.47027	Sterimol/L: 10.6096

Surface and Volume Properties
Accessible surface: 358.614	Positive charged surface: 215.377	Negative charged surface: 143.237	Volume: 155.5
Hydrophobic surface: 212.447	Hydrophilic surface: 146.167

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00024991
ALFAAESAR-ZINC04763049