MMsINC Database Search


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MMsINC code: MMs02225606

Type: Neutral
Formula: C₉H₂₀NO₂+

SMILES:

O(C(C([N+](C)(C)C)C)C)C(=O)C

InChI:

InChI=1/C9H20NO2/c1-7(10(4,5)6)8(2)12-9(3)11/h7-8H,1-6H3/q+1/t7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9877 kcal/mol

Physical Properties
Molecular Weight: 174.264 g/mol	logS: -0.428	SlogP: 1.0327	Reactive groups: 0

Topological Properties
Globularity: 0.320754	Sterimol/B1: 2.02353	Sterimol/B2: 3.32741	Sterimol/B3: 5.11004
Sterimol/B4: 5.2081	Sterimol/L: 10.8064

Surface and Volume Properties
Accessible surface: 380.926	Positive charged surface: 294.766	Negative charged surface: 86.1601	Volume: 193.875
Hydrophobic surface: 267.33	Hydrophilic surface: 113.596

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.