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PUBCHEM-ZINC05425877

MMsINC code: MMs03266699

Type: Ionized
Formula: C₆H₁₀NO₃-

SMILES:

O=C([O-])C1N(O)CCCC1

InChI:

InChI=1/C6H11NO3/c8-6(9)5-3-1-2-4-7(5)10/h5,10H,1-4H2,(H,8,9)/p-1/t5-/m1/s1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6512 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 144.15 g/mol	logS: -0.17131	SlogP: -1.02	Reactive groups: 0

Topological Properties
Globularity: 0.155018	Sterimol/B1: 2.57659	Sterimol/B2: 2.81667	Sterimol/B3: 3.15536
Sterimol/B4: 4.84451	Sterimol/L: 9.28764

Surface and Volume Properties
Accessible surface: 300.951	Positive charged surface: 194.624	Negative charged surface: 106.327	Volume: 130.75
Hydrophobic surface: 184.235	Hydrophilic surface: 116.716

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

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Parent related molecule:

MMs03266698
PUBCHEM-ZINC05425877