MMsINC Database Search


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MMsINC code: MMs03276680

Type: Neutral
Formula: C₁₁H₁₂NO₂+

SMILES:

O(C(=O)c1ccc[n+](c1)CC#C)CC

InChI:

InChI=1/C11H12NO2/c1-3-7-12-8-5-6-10(9-12)11(13)14-4-2/h1,5-6,8-9H,4,7H2,2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8875 kcal/mol

Physical Properties
Molecular Weight: 190.222 g/mol	logS: -1.62395	SlogP: 1.05041	Reactive groups: 0

Topological Properties
Globularity: 0.0603065	Sterimol/B1: 3.27717	Sterimol/B2: 3.50039	Sterimol/B3: 3.62613
Sterimol/B4: 4.65835	Sterimol/L: 13.9382

Surface and Volume Properties
Accessible surface: 433.183	Positive charged surface: 277.185	Negative charged surface: 155.998	Volume: 197
Hydrophobic surface: 323.788	Hydrophilic surface: 109.395

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.