MMsINC Database Search


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MMsINC code: MMs02216398

Type: Neutral
Formula: C₉H₁₂NO₂+

SMILES:

O(C(=O)c1cc[n+](cc1)C)CC

InChI:

InChI=1/C9H12NO2/c1-3-12-9(11)8-4-6-10(2)7-5-8/h4-7H,3H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0149 kcal/mol

Physical Properties
Molecular Weight: 166.2 g/mol	logS: -0.7053	SlogP: 1.047	Reactive groups: 0

Topological Properties
Globularity: 0.0185406	Sterimol/B1: 2.37522	Sterimol/B2: 2.51229	Sterimol/B3: 2.82846
Sterimol/B4: 4.85418	Sterimol/L: 13.3404

Surface and Volume Properties
Accessible surface: 387.669	Positive charged surface: 305.274	Negative charged surface: 82.3944	Volume: 169
Hydrophobic surface: 267.58	Hydrophilic surface: 120.089

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

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.