MMsINC Database Search


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MMsINC code: MMs01795911

Type: Ionized
Formula: C₁₁H₂₀NO₄-

SMILES:

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

InChI:

InChI=1/C11H21NO4/c12-9(5-1-3-7-10(13)14)6-2-4-8-11(15)16/h9H,1-8,12H2,(H,13,14)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.55909 kcal/mol

Physical Properties
Molecular Weight: 230.284 g/mol	logS: -0.74455	SlogP: -1.7825	Reactive groups: 0

Topological Properties
Globularity: 0.0350957	Sterimol/B1: 2.64293	Sterimol/B2: 3.16028	Sterimol/B3: 3.30882
Sterimol/B4: 3.87576	Sterimol/L: 18.4353

Surface and Volume Properties
Accessible surface: 492.168	Positive charged surface: 327.902	Negative charged surface: 164.266	Volume: 230.5
Hydrophobic surface: 243.57	Hydrophilic surface: 248.598

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

MMs01795910
IBS-ZINC02151107