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MMsINC code: MMs03623696

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/h1-9,11,15,21H,10H2,(H,22,23)/b20-11-/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.708 kcal/mol

Physical Properties
Molecular Weight: 337.331 g/mol	logS: -4.4072	SlogP: 2.64137	Reactive groups: 0

Topological Properties
Globularity: 0.179221	Sterimol/B1: 2.52198	Sterimol/B2: 3.38637	Sterimol/B3: 5.08386
Sterimol/B4: 8.44223	Sterimol/L: 13.2852

Surface and Volume Properties
Accessible surface: 522.943	Positive charged surface: 304.285	Negative charged surface: 218.657	Volume: 306.125
Hydrophobic surface: 373.967	Hydrophilic surface: 148.976

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03623697
PUBCHEM-ZINC06228647