MMsINC Database Search


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MMsINC code: MMs03138826

Type: Neutral
Formula: C₁₂H₁₁NO₂

SMILES:

Oc1cc2c(cc1C(=O)NC)cccc2

InChI:

InChI=1/C12H11NO2/c1-13-12(15)10-6-8-4-2-3-5-9(8)7-11(10)14/h2-7,14H,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9355 kcal/mol

Physical Properties
Molecular Weight: 201.225 g/mol	logS: -3.04694	SlogP: 1.905	Reactive groups: 0

Topological Properties
Globularity: 0.00943096	Sterimol/B1: 2.35249	Sterimol/B2: 2.39616	Sterimol/B3: 3.33867
Sterimol/B4: 5.52699	Sterimol/L: 12.9982

Surface and Volume Properties
Accessible surface: 402.544	Positive charged surface: 250.48	Negative charged surface: 140.993	Volume: 194.875
Hydrophobic surface: 317.507	Hydrophilic surface: 85.037

Pharmacophoric Properties
Hydrogen bond donors: 2	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.