MMsINC Database Search


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

MMsINC code: MMs02414395

Type: Ionized
Formula: C₉H₁₄NO₃-

SMILES:

O=C1NC(C(=O)[O-])C(C1)CCCC

InChI:

InChI=1/C9H15NO3/c1-2-3-4-6-5-7(11)10-8(6)9(12)13/h6,8H,2-5H2,1H3,(H,10,11)(H,12,13)/p-1/t6-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9752 kcal/mol

Physical Properties
Molecular Weight: 184.215 g/mol	logS: -1.99936	SlogP: -0.5688	Reactive groups: 0

Topological Properties
Globularity: 0.130719	Sterimol/B1: 3.19073	Sterimol/B2: 3.42821	Sterimol/B3: 3.6565
Sterimol/B4: 4.58075	Sterimol/L: 12.5509

Surface and Volume Properties
Accessible surface: 393.911	Positive charged surface: 248.347	Negative charged surface: 145.564	Volume: 179.75
Hydrophobic surface: 209.437	Hydrophilic surface: 184.474

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
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:

MMs02414394
NCID-ZINC04897370