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MMsINC code: MMs02910207

Type: Neutral
Formula: C₂₄H₁₇NO₄

SMILES:

O1c2c(cccc2)/C(/C=C1c1ccccc1)=C(\NC(=O)c1ccccc1)/C(O)=O

InChI:

InChI=1/C24H17NO4/c26-23(17-11-5-2-6-12-17)25-22(24(27)28)19-15-21(16-9-3-1-4-10-16)29-20-14-8-7-13-18(19)20/h1-15H,(H,25,26)(H,27,28)/b22-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.361 kcal/mol

Physical Properties
Molecular Weight: 383.403 g/mol	logS: -6.73441	SlogP: 4.3458	Reactive groups: 0

Topological Properties
Globularity: 0.00527714	Sterimol/B1: 2.53959	Sterimol/B2: 2.54545	Sterimol/B3: 3.18575
Sterimol/B4: 11.6762	Sterimol/L: 15.6705

Surface and Volume Properties
Accessible surface: 627.87	Positive charged surface: 313.971	Negative charged surface: 313.899	Volume: 356.125
Hydrophobic surface: 533.275	Hydrophilic surface: 94.595

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02910208
PUBCHEM-ZINC02690327