MMsINC Database Search


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MMsINC code: MMs02704925

Type: Ionized
Formula: C₁₅H₁₃N₂O₄-

SMILES:

O1CCN(CC1)C(=O)\C(=C/c1ccc(cc1)C(=O)[O-])\C#N

InChI:

InChI=1/C15H14N2O4/c16-10-13(14(18)17-5-7-21-8-6-17)9-11-1-3-12(4-2-11)15(19)20/h1-4,9H,5-8H2,(H,19,20)/p-1/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0644 kcal/mol

Physical Properties
Molecular Weight: 285.279 g/mol	logS: -2.83913	SlogP: -0.184116	Reactive groups: 0

Topological Properties
Globularity: 0.255383	Sterimol/B1: 2.87991	Sterimol/B2: 5.14714	Sterimol/B3: 5.36299
Sterimol/B4: 5.47652	Sterimol/L: 12.1696

Surface and Volume Properties
Accessible surface: 490.755	Positive charged surface: 280.549	Negative charged surface: 210.206	Volume: 264.25
Hydrophobic surface: 287.554	Hydrophilic surface: 203.201

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02704924
PUBCHEM-ZINC00565893