MMsINC Database Search


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MMsINC code: MMs00446476

Type: Neutral
Formula: C₁₃H₁₅NO₂

SMILES:

OC=1c2c(N(CC)C(=O)C=1CC)cccc2

InChI:

InChI=1/C13H15NO2/c1-3-9-12(15)10-7-5-6-8-11(10)14(4-2)13(9)16/h5-8,15H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6494 kcal/mol

Physical Properties
Molecular Weight: 217.268 g/mol	logS: -2.64266	SlogP: 2.7322	Reactive groups: 0

Topological Properties
Globularity: 0.0901059	Sterimol/B1: 2.10633	Sterimol/B2: 3.68269	Sterimol/B3: 5.03588
Sterimol/B4: 5.3069	Sterimol/L: 12.0446

Surface and Volume Properties
Accessible surface: 415.338	Positive charged surface: 269.059	Negative charged surface: 146.278	Volume: 216.125
Hydrophobic surface: 316.941	Hydrophilic surface: 98.397

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.