MMsINC Database Search


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MMsINC code: MMs00121959

Type: Neutral
Formula: C₁₂H₁₁NO₂

SMILES:

OC=1c2c(NC(=O)C=1CC=C)cccc2

InChI:

InChI=1/C12H11NO2/c1-2-5-9-11(14)8-6-3-4-7-10(8)13-12(9)15/h2-4,6-7H,1,5H2,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2523 kcal/mol

Physical Properties
Molecular Weight: 201.225 g/mol	logS: -2.90391	SlogP: 2.4839	Reactive groups: 0

Topological Properties
Globularity: 0.0533197	Sterimol/B1: 2.42676	Sterimol/B2: 3.62227	Sterimol/B3: 3.8776
Sterimol/B4: 4.3201	Sterimol/L: 12.7913

Surface and Volume Properties
Accessible surface: 399.228	Positive charged surface: 237.872	Negative charged surface: 161.355	Volume: 194.5
Hydrophobic surface: 259.073	Hydrophilic surface: 140.155

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.