MMsINC Database Search


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MMsINC code: MMs02341412

Type: Neutral
Formula: C₁₂H₁₃NO₂

SMILES:

O=C1N(C(=O)C(C)C1C)c1ccccc1

InChI:

InChI=1/C12H13NO2/c1-8-9(2)12(15)13(11(8)14)10-6-4-3-5-7-10/h3-9H,1-2H3/t8-,9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6555 kcal/mol

Physical Properties
Molecular Weight: 203.241 g/mol	logS: -2.18451	SlogP: 1.832	Reactive groups: 0

Topological Properties
Globularity: 0.120805	Sterimol/B1: 2.37931	Sterimol/B2: 3.11343	Sterimol/B3: 3.6038
Sterimol/B4: 5.1254	Sterimol/L: 12.2329

Surface and Volume Properties
Accessible surface: 402.504	Positive charged surface: 228.893	Negative charged surface: 173.611	Volume: 199
Hydrophobic surface: 301.956	Hydrophilic surface: 100.548

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.