MMsINC Database Search


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MMsINC code: MMs02984526

Type: Neutral
Formula: C₁₄H₁₆NO₂+

SMILES:

O(CC(O)C[n+]1ccccc1)c1ccccc1

InChI:

InChI=1/C14H16NO2/c16-13(11-15-9-5-2-6-10-15)12-17-14-7-3-1-4-8-14/h1-10,13,16H,11-12H2/q+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2778 kcal/mol

Physical Properties
Molecular Weight: 230.287 g/mol	logS: -1.63854	SlogP: 1.6804	Reactive groups: 0

Topological Properties
Globularity: 0.0672304	Sterimol/B1: 3.53096	Sterimol/B2: 3.60391	Sterimol/B3: 3.70512
Sterimol/B4: 4.14932	Sterimol/L: 16.3055

Surface and Volume Properties
Accessible surface: 479.709	Positive charged surface: 308.802	Negative charged surface: 170.907	Volume: 235.75
Hydrophobic surface: 406.987	Hydrophilic surface: 72.722

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.