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PUBCHEM-ZINC05711481

MMsINC code: MMs03355413

Type: Ionized
Formula: C₇H₁₂NO₃-

SMILES:

O=C(NCC(=O)[O-])CCCC

InChI:

InChI=1/C7H13NO3/c1-2-3-4-6(9)8-5-7(10)11/h2-5H2,1H3,(H,8,9)(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.1421 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 158.177 g/mol	logS: -1.25897	SlogP: -0.9573	Reactive groups: 0

Topological Properties
Globularity: 0.0346457	Sterimol/B1: 2.3736	Sterimol/B2: 2.37865	Sterimol/B3: 3.37246
Sterimol/B4: 3.67752	Sterimol/L: 13.9834

Surface and Volume Properties
Accessible surface: 377.23	Positive charged surface: 246.01	Negative charged surface: 131.22	Volume: 155.75
Hydrophobic surface: 210.436	Hydrophilic surface: 166.794

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

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:

MMs03355412
PUBCHEM-ZINC05711481