MMsINC Database Search


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MMsINC code: MMs01310523

Type: Neutral
Formula: C₁₂H₁₁NO

SMILES:

O=C(\C=C/1\Nc2c(C=C\1)cccc2)C

InChI:

InChI=1/C12H11NO/c1-9(14)8-11-7-6-10-4-2-3-5-12(10)13-11/h2-8,13H,1H3/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5013 kcal/mol

Physical Properties
Molecular Weight: 185.226 g/mol	logS: -2.71964	SlogP: 2.5982	Reactive groups: 1

Topological Properties
Globularity: 0.00765393	Sterimol/B1: 2.22142	Sterimol/B2: 2.44549	Sterimol/B3: 3.83472
Sterimol/B4: 4.49683	Sterimol/L: 13.3724

Surface and Volume Properties
Accessible surface: 391.58	Positive charged surface: 226.324	Negative charged surface: 165.256	Volume: 187.375
Hydrophobic surface: 343.531	Hydrophilic surface: 48.049

Pharmacophoric Properties
Hydrogen bond donors: 1	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.