MMsINC Database Search


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MMsINC code: MMs00275220

Type: Ionized
Formula: C₁₃H₂₀NO₄-

SMILES:

O1CCCC1CNC(=O)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C13H21NO4/c15-12(14-8-9-4-3-7-18-9)10-5-1-2-6-11(10)13(16)17/h9-11H,1-8H2,(H,14,15)(H,16,17)/p-1/t9-,10+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6191 kcal/mol

Physical Properties
Molecular Weight: 254.306 g/mol	logS: -1.8102	SlogP: -0.1621	Reactive groups: 0

Topological Properties
Globularity: 0.0949328	Sterimol/B1: 2.44427	Sterimol/B2: 3.25081	Sterimol/B3: 3.62598
Sterimol/B4: 6.83495	Sterimol/L: 14.0294

Surface and Volume Properties
Accessible surface: 477.626	Positive charged surface: 352.075	Negative charged surface: 125.55	Volume: 246.5
Hydrophobic surface: 365.22	Hydrophilic surface: 112.406

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs00275219
ASINEX-ZINC02573422