MMsINC Database Search


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MMsINC code: MMs00698764

Type: Neutral
Formula: C₁₃H₁₇N₂O₂+

SMILES:

O(C(=O)C[N+]=1C=Cn2c(ccc2C)C=1CC)C

InChI:

InChI=1/C13H17N2O2/c1-4-11-12-6-5-10(2)15(12)8-7-14(11)9-13(16)17-3/h5-8H,4,9H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8551 kcal/mol

Physical Properties
Molecular Weight: 233.291 g/mol	logS: -1.26318	SlogP: 1.62292	Reactive groups: 1

Topological Properties
Globularity: 0.0883832	Sterimol/B1: 2.42502	Sterimol/B2: 2.61932	Sterimol/B3: 4.02851
Sterimol/B4: 7.41341	Sterimol/L: 14.0549

Surface and Volume Properties
Accessible surface: 472.019	Positive charged surface: 321.86	Negative charged surface: 150.159	Volume: 234.75
Hydrophobic surface: 393.531	Hydrophilic surface: 78.488

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.