MMsINC Database Search


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MMsINC code: MMs03032524

Type: Neutral
Formula: C₁₄H₁₄N₂O₅

SMILES:

O(CC(O)=O)c1ccc(cc1)\C=C\1/NC(=O)N(CC)C/1=O

InChI:

InChI=1/C14H14N2O5/c1-2-16-13(19)11(15-14(16)20)7-9-3-5-10(6-4-9)21-8-12(17)18/h3-7H,2,8H2,1H3,(H,15,20)(H,17,18)/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2394 kcal/mol

Physical Properties
Molecular Weight: 290.275 g/mol	logS: -2.74719	SlogP: 1.0626	Reactive groups: 0

Topological Properties
Globularity: 0.0325703	Sterimol/B1: 2.43748	Sterimol/B2: 2.46214	Sterimol/B3: 3.42884
Sterimol/B4: 7.75832	Sterimol/L: 15.74

Surface and Volume Properties
Accessible surface: 520.102	Positive charged surface: 320.97	Negative charged surface: 199.133	Volume: 257.125
Hydrophobic surface: 292.645	Hydrophilic surface: 227.457

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03032525
PUBCHEM-ZINC03644786