MMsINC Database Search


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MMsINC code: MMs03018036

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.49444 kcal/mol

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

Topological Properties
Globularity: 0.0406743	Sterimol/B1: 2.74602	Sterimol/B2: 2.99545	Sterimol/B3: 3.14515
Sterimol/B4: 4.04297	Sterimol/L: 17.1366

Surface and Volume Properties
Accessible surface: 461.294	Positive charged surface: 300.48	Negative charged surface: 160.814	Volume: 213.375
Hydrophobic surface: 215.136	Hydrophilic surface: 246.158

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

search links for this molecule:

Parent related molecule:

MMs03018035
PUBCHEM-ZINC03591045