MMsINC Database Search


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MMsINC code: MMs00482107

Type: Neutral
Formula: C₁₃H₁₆N₂O₃

SMILES:

O(Cc1ccccc1)C(=O)N1CCCC1C(=O)N

InChI:

InChI=1/C13H16N2O3/c14-12(16)11-7-4-8-15(11)13(17)18-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H2,14,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5242 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -2.33278	SlogP: 1.5393	Reactive groups: 0

Topological Properties
Globularity: 0.0811423	Sterimol/B1: 3.32367	Sterimol/B2: 4.0254	Sterimol/B3: 4.0322
Sterimol/B4: 4.56502	Sterimol/L: 14.4891

Surface and Volume Properties
Accessible surface: 493.446	Positive charged surface: 325.334	Negative charged surface: 168.112	Volume: 238
Hydrophobic surface: 365.866	Hydrophilic surface: 127.58

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

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Ions/Tautomers related molecules: no related molecules available.