MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00839101

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

OC(=O)c1c2CCC(Cc2nc2c1cccc2)C

InChI:

InChI=1/C15H15NO2/c1-9-6-7-11-13(8-9)16-12-5-3-2-4-10(12)14(11)15(17)18/h2-5,9H,6-8H2,1H3,(H,17,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6398 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.54685	SlogP: 3.05774	Reactive groups: 0

Topological Properties
Globularity: 0.0442663	Sterimol/B1: 2.74384	Sterimol/B2: 3.20021	Sterimol/B3: 3.85726
Sterimol/B4: 6.33998	Sterimol/L: 13.4853

Surface and Volume Properties
Accessible surface: 446.029	Positive charged surface: 278.757	Negative charged surface: 162.39	Volume: 234.75
Hydrophobic surface: 330.072	Hydrophilic surface: 115.957

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00839102
CHEMDIV-ZINC00204296