MMsINC Database Search


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MMsINC code: MMs02426981

Type: Neutral
Formula: C₁₃H₁₁NO

SMILES:

[O-][n+]1ccccc1\C=C/c1ccccc1

InChI:

InChI=1/C13H11NO/c15-14-11-5-4-8-13(14)10-9-12-6-2-1-3-7-12/h1-11H/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1421 kcal/mol

Physical Properties
Molecular Weight: 197.237 g/mol	logS: -2.86023	SlogP: 2.4904	Reactive groups: 0

Topological Properties
Globularity: 0.17218	Sterimol/B1: 2.44007	Sterimol/B2: 2.61243	Sterimol/B3: 4.31792
Sterimol/B4: 6.23763	Sterimol/L: 11.289

Surface and Volume Properties
Accessible surface: 392.268	Positive charged surface: 216.244	Negative charged surface: 176.024	Volume: 199.875
Hydrophobic surface: 370.764	Hydrophilic surface: 21.504

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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.