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MMsINC code: MMs02408629

Type: Ionized
Formula: C₁₁H₁₇N₂O₃-

SMILES:

O=C(N1CCCC1C(=O)[O-])C1(N)CCCC1

InChI:

InChI=1/C11H18N2O3/c12-11(5-1-2-6-11)10(16)13-7-3-4-8(13)9(14)15/h8H,1-7,12H2,(H,14,15)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.753 kcal/mol

Physical Properties
Molecular Weight: 225.268 g/mol	logS: -1.11307	SlogP: -1.0012	Reactive groups: 0

Topological Properties
Globularity: 0.166391	Sterimol/B1: 2.47318	Sterimol/B2: 3.38654	Sterimol/B3: 4.88064
Sterimol/B4: 5.16997	Sterimol/L: 11.8094

Surface and Volume Properties
Accessible surface: 417.154	Positive charged surface: 283.687	Negative charged surface: 133.466	Volume: 213.875
Hydrophobic surface: 275.805	Hydrophilic surface: 141.349

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:

MMs02408628
NCID-ZINC04804387