MMsINC Database Search


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MMsINC code: MMs02223171

Type: Ionized
Formula: C₆H₁₀NO₃-

SMILES:

O=C(NC(C(=O)[O-])C)CC

InChI:

InChI=1/C6H11NO3/c1-3-5(8)7-4(2)6(9)10/h4H,3H2,1-2H3,(H,7,8)(H,9,10)/p-1/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.5664 kcal/mol

Physical Properties
Molecular Weight: 144.15 g/mol	logS: -0.55574	SlogP: -1.349	Reactive groups: 0

Topological Properties
Globularity: 0.0838596	Sterimol/B1: 2.8816	Sterimol/B2: 3.0622	Sterimol/B3: 3.28744
Sterimol/B4: 4.1924	Sterimol/L: 11.3724

Surface and Volume Properties
Accessible surface: 335.28	Positive charged surface: 201.614	Negative charged surface: 133.665	Volume: 137.5
Hydrophobic surface: 170.549	Hydrophilic surface: 164.731

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02223170
NCID-ZINC01560908