MMsINC Database Search


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MMsINC code: MMs03142174

Type: Neutral
Formula: C₁₃H₁₄N₂O₄

SMILES:

O(CC)c1ccc(cc1)CC1C(=O)NC(=O)NC1=O

InChI:

InChI=1/C13H14N2O4/c1-2-19-9-5-3-8(4-6-9)7-10-11(16)14-13(18)15-12(10)17/h3-6,10H,2,7H2,1H3,(H2,14,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.1923 kcal/mol

Physical Properties
Molecular Weight: 262.265 g/mol	logS: -2.49123	SlogP: 0.60997	Reactive groups: 0

Topological Properties
Globularity: 0.0395359	Sterimol/B1: 2.5664	Sterimol/B2: 3.44502	Sterimol/B3: 3.58751
Sterimol/B4: 4.93097	Sterimol/L: 14.9445

Surface and Volume Properties
Accessible surface: 464.672	Positive charged surface: 288.609	Negative charged surface: 176.063	Volume: 235.875
Hydrophobic surface: 262.254	Hydrophilic surface: 202.418

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.