MMsINC Database Search


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MMsINC code: MMs00747754

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

OCCCNC(=O)C(=O)Nc1c(cccc1C)C

InChI:

InChI=1/C13H18N2O3/c1-9-5-3-6-10(2)11(9)15-13(18)12(17)14-7-4-8-16/h3,5-6,16H,4,7-8H2,1-2H3,(H,14,17)(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.033 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -2.07971	SlogP: 0.74054	Reactive groups: 0

Topological Properties
Globularity: 0.0453169	Sterimol/B1: 2.12179	Sterimol/B2: 3.07366	Sterimol/B3: 3.42106
Sterimol/B4: 7.23104	Sterimol/L: 16.8023

Surface and Volume Properties
Accessible surface: 500.549	Positive charged surface: 335.232	Negative charged surface: 165.316	Volume: 247.375
Hydrophobic surface: 367.132	Hydrophilic surface: 133.417

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.