MMsINC Database Search


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MMsINC code: MMs00015057

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9546 kcal/mol

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

Topological Properties
Globularity: 0.215774	Sterimol/B1: 2.15699	Sterimol/B2: 2.99604	Sterimol/B3: 3.6427
Sterimol/B4: 7.30863	Sterimol/L: 10.5806

Surface and Volume Properties
Accessible surface: 404.507	Positive charged surface: 284.999	Negative charged surface: 119.508	Volume: 202.625
Hydrophobic surface: 236.161	Hydrophilic surface: 168.346

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:

MMs00015056
ACROSORGANICS-ZINC03644165