MMsINC Database Search


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MMsINC code: MMs02126640

Type: Neutral
Formula: C₁₄H₁₄N₂O₄

SMILES:

O(C)c1ccc(cc1)\C=C\1/NC(=O)CN(C(=O)C)C/1=O

InChI:

InChI=1/C14H14N2O4/c1-9(17)16-8-13(18)15-12(14(16)19)7-10-3-5-11(20-2)6-4-10/h3-7H,8H2,1-2H3,(H,15,18)/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.651 kcal/mol

Physical Properties
Molecular Weight: 274.276 g/mol	logS: -2.76285	SlogP: 0.541	Reactive groups: 0

Topological Properties
Globularity: 0.0394857	Sterimol/B1: 2.51211	Sterimol/B2: 2.55855	Sterimol/B3: 3.41716
Sterimol/B4: 7.03204	Sterimol/L: 14.1673

Surface and Volume Properties
Accessible surface: 482.612	Positive charged surface: 312.117	Negative charged surface: 170.495	Volume: 249.875
Hydrophobic surface: 340.724	Hydrophilic surface: 141.888

Pharmacophoric Properties
Hydrogen bond donors: 1	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.