MMsINC Database Search


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MMsINC code: MMs03965483

Type: Ionized
Formula: C₁₂H₂₂NO₃-

SMILES:

O=C(NC(CCCCC)C)CCCC(=O)[O-]

InChI:

InChI=1/C12H23NO3/c1-3-4-5-7-10(2)13-11(14)8-6-9-12(15)16/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.923639 kcal/mol

Physical Properties
Molecular Weight: 228.312 g/mol	logS: -2.38686	SlogP: 0.9916	Reactive groups: 0

Topological Properties
Globularity: 0.0487208	Sterimol/B1: 2.46319	Sterimol/B2: 2.80916	Sterimol/B3: 3.37117
Sterimol/B4: 7.53263	Sterimol/L: 16.5059

Surface and Volume Properties
Accessible surface: 519.288	Positive charged surface: 364.217	Negative charged surface: 155.071	Volume: 244.875
Hydrophobic surface: 342.853	Hydrophilic surface: 176.435

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

MMs03965482
VITASM-ZINC04784109