MMsINC Database Search


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MMsINC code: MMs02741823

Type: Neutral
Formula: C₁₂H₁₁NO₂

SMILES:

Oc1c(cccc1O)-c1ccccc1N

InChI:

InChI=1/C12H11NO2/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,14-15H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3549 kcal/mol

Physical Properties
Molecular Weight: 201.225 g/mol	logS: -2.80824	SlogP: 2.347	Reactive groups: 0

Topological Properties
Globularity: 0.142105	Sterimol/B1: 2.58909	Sterimol/B2: 2.83908	Sterimol/B3: 3.84123
Sterimol/B4: 5.06768	Sterimol/L: 12.1313

Surface and Volume Properties
Accessible surface: 399.387	Positive charged surface: 244.177	Negative charged surface: 153.826	Volume: 193.875
Hydrophobic surface: 270.524	Hydrophilic surface: 128.863

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.