MMsINC Database Search


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MMsINC code: MMs00315785

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)=9.63327 kcal/mol

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

Topological Properties
Globularity: 0.0939964	Sterimol/B1: 2.23467	Sterimol/B2: 3.10846	Sterimol/B3: 3.53257
Sterimol/B4: 6.83803	Sterimol/L: 13.9176

Surface and Volume Properties
Accessible surface: 471.779	Positive charged surface: 348.131	Negative charged surface: 123.648	Volume: 242.875
Hydrophobic surface: 370.33	Hydrophilic surface: 101.449

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:

MMs00315784
ASINEX-ZINC04183038