MMsINC Database Search


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MMsINC code: MMs00483862

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7094 kcal/mol

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

Topological Properties
Globularity: 0.129966	Sterimol/B1: 2.04863	Sterimol/B2: 3.57107	Sterimol/B3: 4.79713
Sterimol/B4: 4.87097	Sterimol/L: 12.8166

Surface and Volume Properties
Accessible surface: 427.43	Positive charged surface: 273.914	Negative charged surface: 153.516	Volume: 198.625
Hydrophobic surface: 208.232	Hydrophilic surface: 219.198

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:

MMs00483861
BACHEM-ZINC02560740