MMsINC Database Search


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MMsINC code: MMs01659429

Type: Neutral
Formula: C₉H₂₀NO₃+

SMILES:

OCC1[NH+](CCCC1)CC(O)CO

InChI:

InChI=1/C9H19NO3/c11-6-8-3-1-2-4-10(8)5-9(13)7-12/h8-9,11-13H,1-7H2/p+1/t8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2738 kcal/mol

Physical Properties
Molecular Weight: 190.263 g/mol	logS: 0.38943	SlogP: -2.2307	Reactive groups: 0

Topological Properties
Globularity: 0.11048	Sterimol/B1: 2.92352	Sterimol/B2: 3.27564	Sterimol/B3: 3.33767
Sterimol/B4: 5.63601	Sterimol/L: 12.2399

Surface and Volume Properties
Accessible surface: 401.325	Positive charged surface: 345.076	Negative charged surface: 56.2491	Volume: 195
Hydrophobic surface: 270.957	Hydrophilic surface: 130.368

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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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Ions/Tautomers related molecules

MMs01659430
ENAMINE-ZINC06185612