MMsINC Database Search


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MMsINC code: MMs03245624

Type: Ionized
Formula: C₁₂H₂₃NO₄

SMILES:

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

InChI:

InChI=1/C12H23NO4/c1-12(2,3)11(16)17-9(7-10(14)15)8-13(4,5)6/h9H,7-8H2,1-6H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0527 kcal/mol

Physical Properties
Molecular Weight: 245.319 g/mol	logS: -0.5171	SlogP: -0.2095	Reactive groups: 0

Topological Properties
Globularity: 0.185684	Sterimol/B1: 2.38338	Sterimol/B2: 3.32838	Sterimol/B3: 4.48325
Sterimol/B4: 6.49011	Sterimol/L: 12.031

Surface and Volume Properties
Accessible surface: 460.797	Positive charged surface: 339.623	Negative charged surface: 121.173	Volume: 256.5
Hydrophobic surface: 273.494	Hydrophilic surface: 187.303

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:

MMs03245623
PUBCHEM-ZINC05351209