MMsINC Database Search


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MMsINC code: MMs02110752

Type: Neutral
Formula: C₁₄H₁₂N₂O₅

SMILES:

O(C(=O)C(=O)\C(=C/Nc1ccccc1C(O)=O)\C#N)CC

InChI:

InChI=1/C14H12N2O5/c1-2-21-14(20)12(17)9(7-15)8-16-11-6-4-3-5-10(11)13(18)19/h3-6,8,16H,2H2,1H3,(H,18,19)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9087 kcal/mol

Physical Properties
Molecular Weight: 288.259 g/mol	logS: -2.877	SlogP: 1.33638	Reactive groups: 1

Topological Properties
Globularity: 0.00555296	Sterimol/B1: 2.41863	Sterimol/B2: 2.50584	Sterimol/B3: 4.27395
Sterimol/B4: 5.5047	Sterimol/L: 16.9725

Surface and Volume Properties
Accessible surface: 527.263	Positive charged surface: 295.636	Negative charged surface: 231.626	Volume: 257.75
Hydrophobic surface: 288.044	Hydrophilic surface: 239.219

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

MMs02110753
KEYORGANICS-ZINC02567119