MMsINC Database Search


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MMsINC code: MMs01769095

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

O1c2c(N(CCC(C)C)C1=O)cccc2

InChI:

InChI=1/C12H15NO2/c1-9(2)7-8-13-10-5-3-4-6-11(10)15-12(13)14/h3-6,9H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0561 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -3.61579	SlogP: 3.0515	Reactive groups: 0

Topological Properties
Globularity: 0.0885805	Sterimol/B1: 2.36723	Sterimol/B2: 3.039	Sterimol/B3: 4.08715
Sterimol/B4: 6.35992	Sterimol/L: 12.9375

Surface and Volume Properties
Accessible surface: 417.958	Positive charged surface: 260.277	Negative charged surface: 157.681	Volume: 209.25
Hydrophobic surface: 313.34	Hydrophilic surface: 104.618

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.