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MMsINC code: MMs03952219

Type: Neutral
Formula: C₁₉H₁₅NO₅

SMILES:

O1c2c(cccc2)C(=O)C(\C=N\C(Cc2ccccc2)C(O)=O)C1=O

InChI:

InChI=1/C19H15NO5/c21-17-13-8-4-5-9-16(13)25-19(24)14(17)11-20-15(18(22)23)10-12-6-2-1-3-7-12/h1-9,11,14-15H,10H2,(H,22,23)/b20-11+/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0382 kcal/mol

Physical Properties
Molecular Weight: 337.331 g/mol	logS: -4.30554	SlogP: 2.17117	Reactive groups: 0

Topological Properties
Globularity: 0.170294	Sterimol/B1: 2.38193	Sterimol/B2: 3.57339	Sterimol/B3: 4.00895
Sterimol/B4: 9.06498	Sterimol/L: 13.4083

Surface and Volume Properties
Accessible surface: 548.92	Positive charged surface: 296.668	Negative charged surface: 252.252	Volume: 307.625
Hydrophobic surface: 370.743	Hydrophilic surface: 178.177

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03952222
VITASM-ZINC04149227