MMsINC Database Search


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MMsINC code: MMs02659807

Type: Neutral
Formula: C₁₄H₁₂N₂O₄

SMILES:

O(C)c1ccccc1\C=C\C=C1C(=O)NC(=O)NC1=O

InChI:

InChI=1/C14H12N2O4/c1-20-11-8-3-2-5-9(11)6-4-7-10-12(17)15-14(19)16-13(10)18/h2-8H,1H3,(H2,15,16,17,18,19)/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.832 kcal/mol

Physical Properties
Molecular Weight: 272.26 g/mol	logS: -3.68075	SlogP: 1.0008	Reactive groups: 0

Topological Properties
Globularity: 0.00450255	Sterimol/B1: 2.36496	Sterimol/B2: 2.38308	Sterimol/B3: 2.57393
Sterimol/B4: 7.06459	Sterimol/L: 15.1346

Surface and Volume Properties
Accessible surface: 491.224	Positive charged surface: 290.728	Negative charged surface: 200.497	Volume: 244
Hydrophobic surface: 294.961	Hydrophilic surface: 196.263

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.