MMsINC Database Search


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MMsINC code: MMs00774492

Type: Ionized
Formula: C₁₂H₂₀NO₃-

SMILES:

O=C(NC1CCCCCC1)CCCC(=O)[O-]

InChI:

InChI=1/C12H21NO3/c14-11(8-5-9-12(15)16)13-10-6-3-1-2-4-7-10/h10H,1-9H2,(H,13,14)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.1872 kcal/mol

Physical Properties
Molecular Weight: 226.296 g/mol	logS: -1.97137	SlogP: 0.7456	Reactive groups: 0

Topological Properties
Globularity: 0.061276	Sterimol/B1: 2.74078	Sterimol/B2: 3.1208	Sterimol/B3: 3.61728
Sterimol/B4: 4.95232	Sterimol/L: 15.8876

Surface and Volume Properties
Accessible surface: 474.951	Positive charged surface: 338.997	Negative charged surface: 135.954	Volume: 231.875
Hydrophobic surface: 334.445	Hydrophilic surface: 140.506

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:

MMs00774491
CHEMBRIDGE-ZINC04652462