MMsINC Database Search


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MMsINC code: MMs02553139

Type: Ionized
Formula: C₁₁H₂₂NO₂+

SMILES:

O(C(=O)CC([NH3+])CC1CCCCC1)C

InChI:

InChI=1/C11H21NO2/c1-14-11(13)8-10(12)7-9-5-3-2-4-6-9/h9-10H,2-8,12H2,1H3/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.226527 kcal/mol

Physical Properties
Molecular Weight: 200.302 g/mol	logS: -2.55064	SlogP: 1.1304	Reactive groups: 1

Topological Properties
Globularity: 0.0832854	Sterimol/B1: 2.53234	Sterimol/B2: 3.57814	Sterimol/B3: 4.01387
Sterimol/B4: 4.1792	Sterimol/L: 14.7609

Surface and Volume Properties
Accessible surface: 445.539	Positive charged surface: 381.801	Negative charged surface: 63.7386	Volume: 217.75
Hydrophobic surface: 365.137	Hydrophilic surface: 80.402

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

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Parent related molecule:

MMs02553138
OAKWOOD-ZINC04312851