MMsINC Database Search


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MMsINC code: MMs03032395

Type: Ionized
Formula: C₉H₁₇NO₄

SMILES:

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

InChI:

InChI=1/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.5614 kcal/mol

Physical Properties
Molecular Weight: 203.238 g/mol	logS: 0.08821	SlogP: -1.2357	Reactive groups: 0

Topological Properties
Globularity: 0.197432	Sterimol/B1: 2.14152	Sterimol/B2: 2.81073	Sterimol/B3: 3.80303
Sterimol/B4: 7.1011	Sterimol/L: 10.8309

Surface and Volume Properties
Accessible surface: 407.21	Positive charged surface: 295.44	Negative charged surface: 111.769	Volume: 202.375
Hydrophobic surface: 245.948	Hydrophilic surface: 161.262

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:

MMs03032394
PUBCHEM-ZINC03644164