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MMsINC code: MMs01703881

Type: Neutral
Formula: C₂₂H₁₅O₃-

SMILES:

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

InChI:

InChI=1/C22H16O3/c23-21(18-9-5-2-6-10-18)20(17-7-3-1-4-8-17)15-16-11-13-19(14-12-16)22(24)25/h1-15H,(H,24,25)/p-1/b20-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6981 kcal/mol

Physical Properties
Molecular Weight: 327.359 g/mol	logS: -5.97085	SlogP: 3.4736	Reactive groups: 1

Topological Properties
Globularity: 0.146721	Sterimol/B1: 2.54633	Sterimol/B2: 3.95766	Sterimol/B3: 4.05174
Sterimol/B4: 7.53245	Sterimol/L: 16.1235

Surface and Volume Properties
Accessible surface: 571.344	Positive charged surface: 291.446	Negative charged surface: 279.897	Volume: 325.125
Hydrophobic surface: 451.845	Hydrophilic surface: 119.499

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules

MMs01703882
ENAMINE-ZINC06846073