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MMsINC code: MMs01081739

Type: Ionized
Formula: C₂₃H₁₈NO₄-

SMILES:

O(Cc1ccccc1)c1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)[O-]

InChI:

InChI=1/C23H19NO4/c25-22(19-9-5-2-6-10-19)24-21(23(26)27)15-17-11-13-20(14-12-17)28-16-18-7-3-1-4-8-18/h1-15H,16H2,(H,24,25)(H,26,27)/p-1/b21-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.411 kcal/mol

Physical Properties
Molecular Weight: 372.4 g/mol	logS: -5.94485	SlogP: 3.0528	Reactive groups: 0

Topological Properties
Globularity: 0.0437312	Sterimol/B1: 3.10017	Sterimol/B2: 3.91488	Sterimol/B3: 4.93341
Sterimol/B4: 7.25159	Sterimol/L: 17.722

Surface and Volume Properties
Accessible surface: 675.706	Positive charged surface: 347.366	Negative charged surface: 328.339	Volume: 363.875
Hydrophobic surface: 556.001	Hydrophilic surface: 119.705

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs01081738
CHEMSTAR-ZINC02597502