MMsINC Database Search


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MMsINC code: MMs02865210

Type: Ionized
Formula: C₁₁H₂₀NO₄-

SMILES:

O=C([O-])CC(C([NH3+])C)CCCCCC(=O)[O-]

InChI:

InChI=1/C11H21NO4/c1-8(12)9(7-11(15)16)5-3-2-4-6-10(13)14/h8-9H,2-7,12H2,1H3,(H,13,14)(H,15,16)/p-1/t8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-24.2673 kcal/mol

Physical Properties
Molecular Weight: 230.284 g/mol	logS: -1.37145	SlogP: -1.9266	Reactive groups: 0

Topological Properties
Globularity: 0.0870187	Sterimol/B1: 2.38623	Sterimol/B2: 2.46091	Sterimol/B3: 4.29157
Sterimol/B4: 5.67238	Sterimol/L: 14.6683

Surface and Volume Properties
Accessible surface: 470.706	Positive charged surface: 299.454	Negative charged surface: 171.252	Volume: 229.125
Hydrophobic surface: 232.583	Hydrophilic surface: 238.123

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 1
Chiral centers: 2

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:

MMs02865209
PUBCHEM-ZINC02046977