MMsINC Database Search


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MMsINC code: MMs03247981

Type: Ionized
Formula: C₁₁H₂₁NO₄

SMILES:

O(C(CC(=O)[O-])C[N+](C)(C)C)C(=O)C(C)C

InChI:

InChI=1/C11H21NO4/c1-8(2)11(15)16-9(6-10(13)14)7-12(3,4)5/h8-9H,6-7H2,1-5H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.807 kcal/mol

Physical Properties
Molecular Weight: 231.292 g/mol	logS: -0.31533	SlogP: -0.5996	Reactive groups: 0

Topological Properties
Globularity: 0.178221	Sterimol/B1: 2.2435	Sterimol/B2: 2.38687	Sterimol/B3: 4.57856
Sterimol/B4: 8.21835	Sterimol/L: 12.1869

Surface and Volume Properties
Accessible surface: 447.333	Positive charged surface: 334.002	Negative charged surface: 113.33	Volume: 237.25
Hydrophobic surface: 265.585	Hydrophilic surface: 181.748

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs03247980
PUBCHEM-ZINC05359087