MMsINC Database Search


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MMsINC code: MMs02414381

Type: Ionized
Formula: C₈H₁₂NO₃-

SMILES:

O=C1NC(C(=O)[O-])C(C1)CCC

InChI:

InChI=1/C8H13NO3/c1-2-3-5-4-6(10)9-7(5)8(11)12/h5,7H,2-4H2,1H3,(H,9,10)(H,11,12)/p-1/t5-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.67 kcal/mol

Physical Properties
Molecular Weight: 170.188 g/mol	logS: -1.48414	SlogP: -0.9589	Reactive groups: 0

Topological Properties
Globularity: 0.100263	Sterimol/B1: 2.68434	Sterimol/B2: 3.13284	Sterimol/B3: 4.27919
Sterimol/B4: 4.56208	Sterimol/L: 10.7893

Surface and Volume Properties
Accessible surface: 358.918	Positive charged surface: 222.933	Negative charged surface: 135.985	Volume: 162.25
Hydrophobic surface: 176.327	Hydrophilic surface: 182.591

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

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:

MMs02414380
NCID-ZINC04897363