MMsINC Database Search


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MMsINC code: MMs02863106

Type: Neutral
Formula: C₁₁H₁₃NO₃

SMILES:

O1CCCC1COC(=O)c1cccnc1

InChI:

InChI=1/C11H13NO3/c13-11(9-3-1-5-12-7-9)15-8-10-4-2-6-14-10/h1,3,5,7,10H,2,4,6,8H2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1224 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -1.20349	SlogP: 1.4174	Reactive groups: 0

Topological Properties
Globularity: 0.0382076	Sterimol/B1: 2.78603	Sterimol/B2: 3.32848	Sterimol/B3: 3.53946
Sterimol/B4: 3.85832	Sterimol/L: 14.3949

Surface and Volume Properties
Accessible surface: 432.616	Positive charged surface: 324.877	Negative charged surface: 107.739	Volume: 199.625
Hydrophobic surface: 367.546	Hydrophilic surface: 65.07

Pharmacophoric Properties
Hydrogen bond donors: 0	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.