MMsINC Database Search


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MMsINC code: MMs00484927

Type: Ionized
Formula: C₈H₁₃N₂O₃-

SMILES:

O=C([O-])C1N(CCC1)C(=O)CNC

InChI:

InChI=1/C8H14N2O3/c1-9-5-7(11)10-4-2-3-6(10)8(12)13/h6,9H,2-5H2,1H3,(H,12,13)/p-1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9296 kcal/mol

Physical Properties
Molecular Weight: 185.203 g/mol	logS: -0.23273	SlogP: -2.0533	Reactive groups: 0

Topological Properties
Globularity: 0.0814001	Sterimol/B1: 3.01459	Sterimol/B2: 3.44758	Sterimol/B3: 3.7757
Sterimol/B4: 4.83446	Sterimol/L: 11.883

Surface and Volume Properties
Accessible surface: 384.503	Positive charged surface: 270.725	Negative charged surface: 113.778	Volume: 174
Hydrophobic surface: 250.769	Hydrophilic surface: 133.734

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:

MMs00484926
BACHEM-ZINC04899479