MMsINC Database Search


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MMsINC code: MMs00434027

Type: Neutral
Formula: C₁₄H₁₄N₂O₆

SMILES:

O(C)c1cccc(\C=C\2/NC(=O)N(CC(OC)=O)C/2=O)c1O

InChI:

InChI=1/C14H14N2O6/c1-21-10-5-3-4-8(12(10)18)6-9-13(19)16(14(20)15-9)7-11(17)22-2/h3-6,18H,7H2,1-2H3,(H,15,20)/b9-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.966 kcal/mol

Physical Properties
Molecular Weight: 306.274 g/mol	logS: -2.47036	SlogP: 0.4665	Reactive groups: 1

Topological Properties
Globularity: 0.0425556	Sterimol/B1: 3.4487	Sterimol/B2: 3.78426	Sterimol/B3: 4.16155
Sterimol/B4: 4.29951	Sterimol/L: 18.444

Surface and Volume Properties
Accessible surface: 535.217	Positive charged surface: 364.441	Negative charged surface: 170.776	Volume: 266.75
Hydrophobic surface: 341.764	Hydrophilic surface: 193.453

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.