MMsINC Database Search


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MMsINC code: MMs01874027

Type: Neutral
Formula: C₁₃H₁₅NO₂

SMILES:

OC(=O)C1C2N(CCC2)c2c(C1)cccc2

InChI:

InChI=1/C13H15NO2/c15-13(16)10-8-9-4-1-2-5-11(9)14-7-3-6-12(10)14/h1-2,4-5,10,12H,3,6-8H2,(H,15,16)/t10-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7815 kcal/mol

Physical Properties
Molecular Weight: 217.268 g/mol	logS: -1.80086	SlogP: 1.91227	Reactive groups: 0

Topological Properties
Globularity: 0.192275	Sterimol/B1: 3.27696	Sterimol/B2: 3.70733	Sterimol/B3: 3.78918
Sterimol/B4: 5.23964	Sterimol/L: 10.8473

Surface and Volume Properties
Accessible surface: 404.846	Positive charged surface: 275.566	Negative charged surface: 129.281	Volume: 212.5
Hydrophobic surface: 324.197	Hydrophilic surface: 80.649

Pharmacophoric Properties
Hydrogen bond donors: 2	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.