MMsINC Database Search


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MMsINC code: MMs00564526

Type: Neutral
Formula: C₁₄H₁₄N₂O₄

SMILES:

O=C1N(C)C(=O)N(Cc2ccccc2C(O)=O)C(=C1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4811 kcal/mol

Physical Properties
Molecular Weight: 274.276 g/mol	logS: -2.24453	SlogP: 1.949	Reactive groups: 0

Topological Properties
Globularity: 0.23949	Sterimol/B1: 2.13504	Sterimol/B2: 3.06565	Sterimol/B3: 4.86536
Sterimol/B4: 6.6084	Sterimol/L: 12.7968

Surface and Volume Properties
Accessible surface: 466.635	Positive charged surface: 282.623	Negative charged surface: 184.011	Volume: 248
Hydrophobic surface: 312.127	Hydrophilic surface: 154.508

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

MMs00564527
CHEMBLOCK-ZINC04624615