MMsINC Database Search


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MMsINC code: MMs00110472

Type: Neutral
Formula: C₁₄H₁₅NO₂

SMILES:

Oc1c2c(nc(C)c1CCC(=O)C)cccc2

InChI:

InChI=1/C14H15NO2/c1-9(16)7-8-11-10(2)15-13-6-4-3-5-12(13)14(11)17/h3-6H,7-8H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.891 kcal/mol

Physical Properties
Molecular Weight: 229.279 g/mol	logS: -2.18052	SlogP: 2.77039	Reactive groups: 1

Topological Properties
Globularity: 0.0636478	Sterimol/B1: 2.20337	Sterimol/B2: 2.98657	Sterimol/B3: 3.55436
Sterimol/B4: 6.77414	Sterimol/L: 14.526

Surface and Volume Properties
Accessible surface: 452.927	Positive charged surface: 269.842	Negative charged surface: 177.493	Volume: 230.75
Hydrophobic surface: 366.581	Hydrophilic surface: 86.346

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.