MMsINC Database Search


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MMsINC code: MMs00427133

Type: Neutral
Formula: C₁₃H₁₆N₂O₃

SMILES:

Oc1ccc(N2CC(CC2=O)C(=O)NCC)cc1

InChI:

InChI=1/C13H16N2O3/c1-2-14-13(18)9-7-12(17)15(8-9)10-3-5-11(16)6-4-10/h3-6,9,16H,2,7-8H2,1H3,(H,14,18)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8435 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -1.40605	SlogP: 0.8812	Reactive groups: 0

Topological Properties
Globularity: 0.114355	Sterimol/B1: 2.49797	Sterimol/B2: 3.16608	Sterimol/B3: 4.26004
Sterimol/B4: 5.47264	Sterimol/L: 15.2872

Surface and Volume Properties
Accessible surface: 475.971	Positive charged surface: 315.067	Negative charged surface: 160.904	Volume: 236.75
Hydrophobic surface: 330.936	Hydrophilic surface: 145.035

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.