MMsINC Database Search


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MMsINC code: MMs02812918

Type: Ionized
Formula: C₁₁H₂₁NO₄

SMILES:

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

InChI:

InChI=1/C11H21NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h9H,5-8H2,1-4H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.2652 kcal/mol

Physical Properties
Molecular Weight: 231.292 g/mol	logS: -0.62878	SlogP: -0.4555	Reactive groups: 1

Topological Properties
Globularity: 0.125513	Sterimol/B1: 2.97747	Sterimol/B2: 3.06608	Sterimol/B3: 3.54151
Sterimol/B4: 6.72126	Sterimol/L: 12.9048

Surface and Volume Properties
Accessible surface: 469.166	Positive charged surface: 349.839	Negative charged surface: 119.326	Volume: 238.625
Hydrophobic surface: 286.145	Hydrophilic surface: 183.021

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:

MMs02812917
PUBCHEM-ZINC01529541