MMsINC Database Search


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MMsINC code: MMs01884425

Type: Neutral
Formula: C₁₃H₁₄N₂O₅

SMILES:

O(C)c1cc(OC)ccc1CC1C(=O)NC(=O)NC1=O

InChI:

InChI=1/C13H14N2O5/c1-19-8-4-3-7(10(6-8)20-2)5-9-11(16)14-13(18)15-12(9)17/h3-4,6,9H,5H2,1-2H3,(H2,14,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.6991 kcal/mol

Physical Properties
Molecular Weight: 278.264 g/mol	logS: -2.2144	SlogP: 0.22847	Reactive groups: 0

Topological Properties
Globularity: 0.0673574	Sterimol/B1: 2.16756	Sterimol/B2: 2.76082	Sterimol/B3: 3.46513
Sterimol/B4: 7.77414	Sterimol/L: 14.0776

Surface and Volume Properties
Accessible surface: 476.402	Positive charged surface: 334.471	Negative charged surface: 141.931	Volume: 241.75
Hydrophobic surface: 286.767	Hydrophilic surface: 189.635

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.