MMsINC Database Search


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MMsINC code: MMs01293507

Type: Neutral
Formula: C₁₃H₁₆N₂O₃

SMILES:

O1CCCC1CNC(=O)NC(=O)c1ccccc1

InChI:

InChI=1/C13H16N2O3/c16-12(10-5-2-1-3-6-10)15-13(17)14-9-11-7-4-8-18-11/h1-3,5-6,11H,4,7-9H2,(H2,14,15,16,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0585 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -2.45456	SlogP: 1.305	Reactive groups: 0

Topological Properties
Globularity: 0.0229652	Sterimol/B1: 3.04286	Sterimol/B2: 3.10364	Sterimol/B3: 3.26865
Sterimol/B4: 4.89461	Sterimol/L: 16.7492

Surface and Volume Properties
Accessible surface: 489.415	Positive charged surface: 324.573	Negative charged surface: 164.842	Volume: 239.75
Hydrophobic surface: 386.784	Hydrophilic surface: 102.631

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

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Ions/Tautomers related molecules: no related molecules available.