MMsINC Database Search


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MMsINC code: MMs00909587

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

OCCCNC(=O)C(=O)Nc1cc(ccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9427 kcal/mol

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

Topological Properties
Globularity: 0.0165792	Sterimol/B1: 1.969	Sterimol/B2: 2.59492	Sterimol/B3: 2.92437
Sterimol/B4: 7.67947	Sterimol/L: 16.8158

Surface and Volume Properties
Accessible surface: 510.816	Positive charged surface: 347.046	Negative charged surface: 163.769	Volume: 249
Hydrophobic surface: 371.797	Hydrophilic surface: 139.019

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.