MMsINC Database Search


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MMsINC code: MMs00010682

Type: Ionized
Formula: C₆H₁₀NO₄-

SMILES:

O=C([O-])C([NH3+])CCCC(=O)[O-]

InChI:

InChI=1/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/p-1/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.21145 kcal/mol

Physical Properties
Molecular Weight: 160.149 g/mol	logS: -0.05555	SlogP: -3.733	Reactive groups: 0

Topological Properties
Globularity: 0.0871428	Sterimol/B1: 2.73317	Sterimol/B2: 3.01917	Sterimol/B3: 3.18949
Sterimol/B4: 4.12703	Sterimol/L: 11.917

Surface and Volume Properties
Accessible surface: 341.199	Positive charged surface: 198.468	Negative charged surface: 142.73	Volume: 140.5
Hydrophobic surface: 101.614	Hydrophilic surface: 239.585

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 1
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:

MMs00010681
ACROSORGANICS-ZINC01678992