MMsINC Database Search


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MMsINC code: MMs02637592

Type: Neutral
Formula: C₁₂H₁₁NO₂

SMILES:

Oc1ccc(Nc2ccc(O)cc2)cc1

InChI:

InChI=1/C12H11NO2/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10/h1-8,13-15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7231 kcal/mol

Physical Properties
Molecular Weight: 201.225 g/mol	logS: -2.2813	SlogP: 2.8414	Reactive groups: 0

Topological Properties
Globularity: 0.0501307	Sterimol/B1: 2.11182	Sterimol/B2: 2.48015	Sterimol/B3: 3.30899
Sterimol/B4: 5.00524	Sterimol/L: 13.2824

Surface and Volume Properties
Accessible surface: 410.539	Positive charged surface: 245.508	Negative charged surface: 165.031	Volume: 193.875
Hydrophobic surface: 288.837	Hydrophilic surface: 121.702

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.