MMsINC Database Search


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MMsINC code: MMs00096791

Type: Neutral
Formula: C₁₂H₁₁NO

SMILES:

OC(c1ccccc1)c1ncccc1

InChI:

InChI=1/C12H11NO/c14-12(10-6-2-1-3-7-10)11-8-4-5-9-13-11/h1-9,12,14H/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8973 kcal/mol

Physical Properties
Molecular Weight: 185.226 g/mol	logS: -1.81858	SlogP: 2.2588	Reactive groups: 0

Topological Properties
Globularity: 0.167401	Sterimol/B1: 2.83215	Sterimol/B2: 3.95455	Sterimol/B3: 4.26011
Sterimol/B4: 4.59375	Sterimol/L: 11.6022

Surface and Volume Properties
Accessible surface: 392.94	Positive charged surface: 230.641	Negative charged surface: 162.299	Volume: 189.25
Hydrophobic surface: 352.745	Hydrophilic surface: 40.195

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.