MMsINC Database Search


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

MMsINC code: MMs03512940

Type: Ionized
Formula: C₁₀H₁₆NO₃-

SMILES:

O=C(NCC)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C10H17NO3/c1-2-11-9(12)7-5-3-4-6-8(7)10(13)14/h7-8H,2-6H2,1H3,(H,11,12)(H,13,14)/p-1/t7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.00922 kcal/mol

Physical Properties
Molecular Weight: 198.242 g/mol	logS: -1.44239	SlogP: -0.3212	Reactive groups: 0

Topological Properties
Globularity: 0.157532	Sterimol/B1: 3.19166	Sterimol/B2: 3.25171	Sterimol/B3: 3.32818
Sterimol/B4: 5.86645	Sterimol/L: 11.6531

Surface and Volume Properties
Accessible surface: 397.375	Positive charged surface: 279.948	Negative charged surface: 117.426	Volume: 193.5
Hydrophobic surface: 285.206	Hydrophilic surface: 112.169

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:

MMs03512939
PUBCHEM-ZINC06046654