MMsINC Database Search


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MMsINC code: MMs00747878

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

OC(CNC(=O)C(=O)Nc1ccc(cc1)CC)C

InChI:

InChI=1/C13H18N2O3/c1-3-10-4-6-11(7-5-10)15-13(18)12(17)14-8-9(2)16/h4-7,9,16H,3,8H2,1-2H3,(H,14,17)(H,15,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6069 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -2.87335	SlogP: 0.68447	Reactive groups: 0

Topological Properties
Globularity: 0.0311647	Sterimol/B1: 2.35543	Sterimol/B2: 2.52936	Sterimol/B3: 3.85335
Sterimol/B4: 5.32605	Sterimol/L: 17.5584

Surface and Volume Properties
Accessible surface: 516.713	Positive charged surface: 340.143	Negative charged surface: 176.57	Volume: 245.375
Hydrophobic surface: 328.756	Hydrophilic surface: 187.957

Pharmacophoric Properties
Hydrogen bond donors: 3	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.