MMsINC Database Search


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

MMsINC code: MMs00483055

Type: Ionized
Formula: C₉H₁₆NO₄-

SMILES:

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

InChI:

InChI=1/C9H17NO4/c1-9(2,3)14-8(13)6(10)4-5-7(11)12/h6H,4-5,10H2,1-3H3,(H,11,12)/p-1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8936 kcal/mol

Physical Properties
Molecular Weight: 202.23 g/mol	logS: -1.01168	SlogP: -0.8145	Reactive groups: 0

Topological Properties
Globularity: 0.119342	Sterimol/B1: 2.5253	Sterimol/B2: 3.67323	Sterimol/B3: 4.42167
Sterimol/B4: 5.07335	Sterimol/L: 12.6765

Surface and Volume Properties
Accessible surface: 423.303	Positive charged surface: 269.51	Negative charged surface: 153.793	Volume: 200
Hydrophobic surface: 205.385	Hydrophilic surface: 217.918

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00483054
BACHEM-ZINC02391052