MMsINC Database Search


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MMsINC code: MMs00458112

Type: Neutral
Formula: C₁₃H₁₃NO₂

SMILES:

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

InChI:

InChI=1/C13H13NO2/c1-3-6-10-12(16-2)9-7-4-5-8-11(9)14-13(10)15/h3-5,7-8H,1,6H2,2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4221 kcal/mol

Physical Properties
Molecular Weight: 215.252 g/mol	logS: -3.31624	SlogP: 2.5723	Reactive groups: 0

Topological Properties
Globularity: 0.0630689	Sterimol/B1: 2.45724	Sterimol/B2: 2.87603	Sterimol/B3: 3.19612
Sterimol/B4: 7.12725	Sterimol/L: 12.8046

Surface and Volume Properties
Accessible surface: 419.049	Positive charged surface: 271.406	Negative charged surface: 147.642	Volume: 214.375
Hydrophobic surface: 308.744	Hydrophilic surface: 110.305

Pharmacophoric Properties
Hydrogen bond donors: 1	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.