MMsINC Database Search


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MMsINC code: MMs02989444

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

OC(CNC(=O)C(=O)Nc1cc(ccc1C)C)C

InChI:

InChI=1/C13H18N2O3/c1-8-4-5-9(2)11(6-8)15-13(18)12(17)14-7-10(3)16/h4-6,10,16H,7H2,1-3H3,(H,14,17)(H,15,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4858 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -2.5186	SlogP: 0.73894	Reactive groups: 0

Topological Properties
Globularity: 0.0272908	Sterimol/B1: 1.969	Sterimol/B2: 2.68857	Sterimol/B3: 3.50724
Sterimol/B4: 7.66593	Sterimol/L: 15.8377

Surface and Volume Properties
Accessible surface: 506.024	Positive charged surface: 327.046	Negative charged surface: 178.978	Volume: 249.625
Hydrophobic surface: 355.366	Hydrophilic surface: 150.658

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.