MMsINC Database Search


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MMsINC code: MMs02630774

Type: Neutral
Formula: C₁₄H₁₅NO

SMILES:

[O-][n+]1ccc(cc1)CCCc1ccccc1

InChI:

InChI=1/C14H15NO/c16-15-11-9-14(10-12-15)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-12H,4,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1593 kcal/mol

Physical Properties
Molecular Weight: 213.28 g/mol	logS: -3.46655	SlogP: 2.49524	Reactive groups: 0

Topological Properties
Globularity: 0.102635	Sterimol/B1: 2.54964	Sterimol/B2: 3.62229	Sterimol/B3: 3.62321
Sterimol/B4: 4.61471	Sterimol/L: 14.7804

Surface and Volume Properties
Accessible surface: 462.494	Positive charged surface: 243.148	Negative charged surface: 219.346	Volume: 225.625
Hydrophobic surface: 418.214	Hydrophilic surface: 44.28

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.