MMsINC Database Search


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MMsINC code: MMs02341881

Type: Neutral
Formula: C₁₄H₁₄NO₂+

SMILES:

O(C(=O)C)c1ccc(cc1)C[n+]1ccccc1

InChI:

InChI=1/C14H14NO2/c1-12(16)17-14-7-5-13(6-8-14)11-15-9-3-2-4-10-15/h2-10H,11H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1589 kcal/mol

Physical Properties
Molecular Weight: 228.271 g/mol	logS: -2.11778	SlogP: 2.2141	Reactive groups: 0

Topological Properties
Globularity: 0.0828787	Sterimol/B1: 2.88068	Sterimol/B2: 3.67648	Sterimol/B3: 3.71096
Sterimol/B4: 4.39646	Sterimol/L: 14.9901

Surface and Volume Properties
Accessible surface: 463.119	Positive charged surface: 292.342	Negative charged surface: 170.776	Volume: 231.875
Hydrophobic surface: 385.105	Hydrophilic surface: 78.014

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.