MMsINC Database Search


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MMsINC code: MMs02345486

Type: Neutral
Formula: C₁₃H₁₄N₂O₃

SMILES:

O(C(=O)CN(C(=O)c1[nH]c2c(c1)cccc2)C)C

InChI:

InChI=1/C13H14N2O3/c1-15(8-12(16)18-2)13(17)11-7-9-5-3-4-6-10(9)14-11/h3-7,14H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7407 kcal/mol

Physical Properties
Molecular Weight: 246.266 g/mol	logS: -2.27601	SlogP: 1.4129	Reactive groups: 1

Topological Properties
Globularity: 0.0477968	Sterimol/B1: 2.07123	Sterimol/B2: 3.34357	Sterimol/B3: 3.3798
Sterimol/B4: 5.80628	Sterimol/L: 16.0618

Surface and Volume Properties
Accessible surface: 471.39	Positive charged surface: 311.681	Negative charged surface: 154.587	Volume: 233.375
Hydrophobic surface: 385.57	Hydrophilic surface: 85.82

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.