MMsINC Database Search


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MMsINC code: MMs02865587

Type: Ionized
Formula: C₁₀H₁₈NO₄-

SMILES:

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

InChI:

InChI=1/C10H19NO4/c11-8(6-7-10(14)15)4-2-1-3-5-9(12)13/h8H,1-7,11H2,(H,12,13)(H,14,15)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.4939 kcal/mol

Physical Properties
Molecular Weight: 216.257 g/mol	logS: -0.85623	SlogP: -2.1726	Reactive groups: 0

Topological Properties
Globularity: 0.0407183	Sterimol/B1: 2.74647	Sterimol/B2: 2.99775	Sterimol/B3: 3.14437
Sterimol/B4: 4.04292	Sterimol/L: 17.135

Surface and Volume Properties
Accessible surface: 467.061	Positive charged surface: 304.727	Negative charged surface: 162.333	Volume: 213.625
Hydrophobic surface: 217.641	Hydrophilic surface: 249.42

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

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Parent related molecule:

MMs02865586
PUBCHEM-ZINC02047819