MMsINC Database Search


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MMsINC code: MMs00035029

Type: Neutral
Formula: C₁₃H₁₆N₂O₃

SMILES:

O(C(=O)C1NCCN(C1)C(=O)c1ccccc1)C

InChI:

InChI=1/C13H16N2O3/c1-18-13(17)11-9-15(8-7-14-11)12(16)10-5-3-2-4-6-10/h2-6,11,14H,7-9H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9138 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -1.74897	SlogP: 0.2736	Reactive groups: 0

Topological Properties
Globularity: 0.121175	Sterimol/B1: 2.30798	Sterimol/B2: 2.76264	Sterimol/B3: 3.62883
Sterimol/B4: 8.70566	Sterimol/L: 11.5595

Surface and Volume Properties
Accessible surface: 473.055	Positive charged surface: 333.237	Negative charged surface: 139.818	Volume: 239.125
Hydrophobic surface: 379.728	Hydrophilic surface: 93.327

Pharmacophoric Properties
Hydrogen bond donors: 1	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.