MMsINC Database Search


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MMsINC code: MMs02260651

Type: Neutral
Formula: C₂₀H₁₆NO₂+

SMILES:

O(C(=O)c1ccccc1)c1ccc(cc1)\C=C\[n+]1ccccc1

InChI:

InChI=1/C20H16NO2/c22-20(18-7-3-1-4-8-18)23-19-11-9-17(10-12-19)13-16-21-14-5-2-6-15-21/h1-16H/q+1/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.336 kcal/mol

Physical Properties
Molecular Weight: 302.353 g/mol	logS: -4.15089	SlogP: 3.8212	Reactive groups: 0

Topological Properties
Globularity: 0.0242805	Sterimol/B1: 3.34077	Sterimol/B2: 3.4053	Sterimol/B3: 3.45709
Sterimol/B4: 4.33112	Sterimol/L: 20.4633

Surface and Volume Properties
Accessible surface: 580.387	Positive charged surface: 337.208	Negative charged surface: 243.18	Volume: 303.5
Hydrophobic surface: 502.13	Hydrophilic surface: 78.257

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.