MMsINC Database Search


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MMsINC code: MMs00091103

Type: Ionized
Formula: C₁₂H₁₈NO₄-

SMILES:

O1CCN(CC1)C(=O)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C12H19NO4/c14-11(13-5-7-17-8-6-13)9-3-1-2-4-10(9)12(15)16/h9-10H,1-8H2,(H,15,16)/p-1/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.693 kcal/mol

Physical Properties
Molecular Weight: 240.279 g/mol	logS: -1.30067	SlogP: -0.5985	Reactive groups: 0

Topological Properties
Globularity: 0.160556	Sterimol/B1: 2.36554	Sterimol/B2: 3.63526	Sterimol/B3: 3.77847
Sterimol/B4: 6.9323	Sterimol/L: 12.5005

Surface and Volume Properties
Accessible surface: 432.175	Positive charged surface: 319.172	Negative charged surface: 113.004	Volume: 228.25
Hydrophobic surface: 325.99	Hydrophilic surface: 106.185

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00091102
ASINEX-ZINC00200204