MMsINC Database Search


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MMsINC code: MMs00006793

Type: Ionized
Formula: C₁₀H₁₆NO₃-

SMILES:

O=C(N)CC1(CCCCC1)CC(=O)[O-]

InChI:

InChI=1/C10H17NO3/c11-8(12)6-10(7-9(13)14)4-2-1-3-5-10/h1-7H2,(H2,11,12)(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.4553 kcal/mol

Physical Properties
Molecular Weight: 198.242 g/mol	logS: -2.56506	SlogP: -0.0477	Reactive groups: 0

Topological Properties
Globularity: 0.300937	Sterimol/B1: 2.79408	Sterimol/B2: 3.51572	Sterimol/B3: 3.99165
Sterimol/B4: 7.02863	Sterimol/L: 10.7344

Surface and Volume Properties
Accessible surface: 384.185	Positive charged surface: 260.092	Negative charged surface: 124.093	Volume: 194.875
Hydrophobic surface: 205.456	Hydrophilic surface: 178.729

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

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:

MMs00006792
ACROSORGANICS-ZINC00366885