MMsINC Database Search


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MMsINC code: MMs00562943

Type: Neutral
Formula: C₁₃H₁₆N₂O₃

SMILES:

OC(=O)c1ccccc1NC(=O)N1CCCCC1

InChI:

InChI=1/C13H16N2O3/c16-12(17)10-6-2-3-7-11(10)14-13(18)15-8-4-1-5-9-15/h2-3,6-7H,1,4-5,8-9H2,(H,14,18)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8034 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -2.04575	SlogP: 2.4026	Reactive groups: 0

Topological Properties
Globularity: 0.0559827	Sterimol/B1: 3.15476	Sterimol/B2: 3.41503	Sterimol/B3: 3.73218
Sterimol/B4: 6.31006	Sterimol/L: 13.7136

Surface and Volume Properties
Accessible surface: 460.82	Positive charged surface: 317.828	Negative charged surface: 142.992	Volume: 235.875
Hydrophobic surface: 350.337	Hydrophilic surface: 110.483

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00562944
CHEMBLOCK-ZINC04619911