MMsINC Database Search


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MMsINC code: MMs02142368

Type: Ionized
Formula: C₁₁H₁₇N₂O₄-

SMILES:

O=C1NCCCCC1NC(=O)CCCC(=O)[O-]

InChI:

InChI=1/C11H18N2O4/c14-9(5-3-6-10(15)16)13-8-4-1-2-7-12-11(8)17/h8H,1-7H2,(H,12,17)(H,13,14)(H,15,16)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.5096 kcal/mol

Physical Properties
Molecular Weight: 241.267 g/mol	logS: -0.91173	SlogP: -1.3085	Reactive groups: 0

Topological Properties
Globularity: 0.0473085	Sterimol/B1: 2.33541	Sterimol/B2: 3.01892	Sterimol/B3: 3.50852
Sterimol/B4: 5.95908	Sterimol/L: 15.7968

Surface and Volume Properties
Accessible surface: 471.224	Positive charged surface: 317.561	Negative charged surface: 153.662	Volume: 227.125
Hydrophobic surface: 265.674	Hydrophilic surface: 205.55

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02142367
MAYBRIDGE-ZINC00153325