MMsINC Database Search


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MMsINC code: MMs00087601

Type: Neutral
Formula: C₁₃H₁₃NO

SMILES:

[O-]c1ccc[nH+]c1CCc1ccccc1

InChI:

InChI=1/C13H13NO/c15-13-7-4-10-14-12(13)9-8-11-5-2-1-3-6-11/h1-7,10,15H,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2173 kcal/mol

Physical Properties
Molecular Weight: 199.253 g/mol	logS: -2.01817	SlogP: 2.42964	Reactive groups: 0

Topological Properties
Globularity: 0.0288101	Sterimol/B1: 2.60394	Sterimol/B2: 2.91065	Sterimol/B3: 3.6228
Sterimol/B4: 4.52532	Sterimol/L: 14.2118

Surface and Volume Properties
Accessible surface: 423.573	Positive charged surface: 248.663	Negative charged surface: 174.909	Volume: 204.875
Hydrophobic surface: 350.8	Hydrophilic surface: 72.773

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