MMsINC Database Search


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MMsINC code: MMs02280627

Type: Neutral
Formula: C₁₄H₁₄N₂O₄

SMILES:

OC(=O)C1(NC(Cc2c1[nH]c1c2cccc1)C(O)=O)C

InChI:

InChI=1/C14H14N2O4/c1-14(13(19)20)11-8(6-10(16-14)12(17)18)7-4-2-3-5-9(7)15-11/h2-5,10,15-16H,6H2,1H3,(H,17,18)(H,19,20)/t10-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4991 kcal/mol

Physical Properties
Molecular Weight: 274.276 g/mol	logS: -2.07096	SlogP: 1.37807	Reactive groups: 0

Topological Properties
Globularity: 0.119438	Sterimol/B1: 2.28788	Sterimol/B2: 2.47275	Sterimol/B3: 4.90875
Sterimol/B4: 7.42091	Sterimol/L: 12.5129

Surface and Volume Properties
Accessible surface: 467.28	Positive charged surface: 268.144	Negative charged surface: 193.988	Volume: 243.375
Hydrophobic surface: 254.796	Hydrophilic surface: 212.484

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02280628
NCID-ZINC01637885