MMsINC Database Search


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MMsINC code: MMs00257643

Type: Neutral
Formula: C₁₃H₁₅NO₂

SMILES:

O=C1c2c(N(CCCCC)C1=O)cccc2

InChI:

InChI=1/C13H15NO2/c1-2-3-6-9-14-11-8-5-4-7-10(11)12(15)13(14)16/h4-5,7-8H,2-3,6,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7745 kcal/mol

Physical Properties
Molecular Weight: 217.268 g/mol	logS: -3.49415	SlogP: 2.4061	Reactive groups: 0

Topological Properties
Globularity: 0.058239	Sterimol/B1: 2.67291	Sterimol/B2: 3.4072	Sterimol/B3: 4.07929
Sterimol/B4: 5.54184	Sterimol/L: 13.8238

Surface and Volume Properties
Accessible surface: 444.658	Positive charged surface: 276.598	Negative charged surface: 168.06	Volume: 221.875
Hydrophobic surface: 329.256	Hydrophilic surface: 115.402

Pharmacophoric Properties
Hydrogen bond donors: 0	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.