MMsINC Database Search


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MMsINC code: MMs02377039

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

O=C(NC(=O)CCCC)c1ccccc1

InChI:

InChI=1/C12H15NO2/c1-2-3-9-11(14)13-12(15)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9158 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -3.15789	SlogP: 2.1332	Reactive groups: 0

Topological Properties
Globularity: 0.013093	Sterimol/B1: 2.37619	Sterimol/B2: 2.37661	Sterimol/B3: 3.69228
Sterimol/B4: 4.16898	Sterimol/L: 16.0694

Surface and Volume Properties
Accessible surface: 448.172	Positive charged surface: 282.006	Negative charged surface: 166.167	Volume: 212.625
Hydrophobic surface: 349.595	Hydrophilic surface: 98.577

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.