MMsINC Database Search


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MMsINC code: MMs00695601

Type: Ionized
Formula: C₈H₁₄NO₃-

SMILES:

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

InChI:

InChI=1/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.95485 kcal/mol

Physical Properties
Molecular Weight: 172.204 g/mol	logS: -1.77419	SlogP: -0.5672	Reactive groups: 0

Topological Properties
Globularity: 0.0299855	Sterimol/B1: 2.37373	Sterimol/B2: 2.37502	Sterimol/B3: 3.24044
Sterimol/B4: 3.98631	Sterimol/L: 15.2732

Surface and Volume Properties
Accessible surface: 401.558	Positive charged surface: 269.106	Negative charged surface: 132.452	Volume: 174.5
Hydrophobic surface: 236.57	Hydrophilic surface: 164.988

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

search links for this molecule:

Parent related molecule:

MMs00695600
CHEMBRIDGE-ZINC01756919