MMsINC Database Search


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MMsINC code: MMs02550102

Type: Ionized
Formula: C₁₂H₂₀NO₃-

SMILES:

O=C(C(N)C(=O)[O-])CCCC1CCCCC1

InChI:

InChI=1/C12H21NO3/c13-11(12(15)16)10(14)8-4-7-9-5-2-1-3-6-9/h9,11H,1-8,13H2,(H,15,16)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2912 kcal/mol

Physical Properties
Molecular Weight: 226.296 g/mol	logS: -3.58317	SlogP: 0.3833	Reactive groups: 1

Topological Properties
Globularity: 0.0474327	Sterimol/B1: 2.88796	Sterimol/B2: 3.03808	Sterimol/B3: 3.50139
Sterimol/B4: 4.25465	Sterimol/L: 15.3225

Surface and Volume Properties
Accessible surface: 461.779	Positive charged surface: 322.615	Negative charged surface: 139.164	Volume: 230.625
Hydrophobic surface: 303.143	Hydrophilic surface: 158.636

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02550101
OAKWOOD-ZINC04254045