MMsINC Database Search


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MMsINC code: MMs00706696

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

OCCCNC(=O)C(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C13H18N2O3/c1-9-5-3-6-11(10(9)2)15-13(18)12(17)14-7-4-8-16/h3,5-6,16H,4,7-8H2,1-2H3,(H,14,17)(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3378 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -2.39316	SlogP: 0.74054	Reactive groups: 0

Topological Properties
Globularity: 0.0154149	Sterimol/B1: 2.52049	Sterimol/B2: 3.00074	Sterimol/B3: 3.36183
Sterimol/B4: 5.43552	Sterimol/L: 17.6897

Surface and Volume Properties
Accessible surface: 501.498	Positive charged surface: 335.799	Negative charged surface: 165.699	Volume: 247.625
Hydrophobic surface: 358.826	Hydrophilic surface: 142.672

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: no related molecules available.