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MMsINC code: MMs01534713

Type: Neutral
Formula: C₁₃H₁₃NO₂

SMILES:

OC(=O)c1c(c2c(nc1CC)cccc2)C

InChI:

InChI=1/C13H13NO2/c1-3-10-12(13(15)16)8(2)9-6-4-5-7-11(9)14-10/h4-7H,3H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4083 kcal/mol

Physical Properties
Molecular Weight: 215.252 g/mol	logS: -2.9319	SlogP: 2.80379	Reactive groups: 0

Topological Properties
Globularity: 0.0657109	Sterimol/B1: 2.06526	Sterimol/B2: 2.8361	Sterimol/B3: 3.91594
Sterimol/B4: 6.31129	Sterimol/L: 11.8048

Surface and Volume Properties
Accessible surface: 423.72	Positive charged surface: 243.122	Negative charged surface: 174.11	Volume: 211.25
Hydrophobic surface: 312.263	Hydrophilic surface: 111.457

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01534714
ENAMINE-ZINC04207088