MMsINC Database Search


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MMsINC code: MMs02439917

Type: Neutral
Formula: C₂₃H₂₀O₄

SMILES:

O(Cc1ccccc1)c1cc(ccc1OCc1ccccc1)\C=C/C(O)=O

InChI:

InChI=1/C23H20O4/c24-23(25)14-12-18-11-13-21(26-16-19-7-3-1-4-8-19)22(15-18)27-17-20-9-5-2-6-10-20/h1-15H,16-17H2,(H,24,25)/b14-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.797 kcal/mol

Physical Properties
Molecular Weight: 360.409 g/mol	logS: -5.49666	SlogP: 5.4752	Reactive groups: 0

Topological Properties
Globularity: 0.120956	Sterimol/B1: 2.097	Sterimol/B2: 3.75859	Sterimol/B3: 3.88681
Sterimol/B4: 10.8639	Sterimol/L: 15.5347

Surface and Volume Properties
Accessible surface: 668.28	Positive charged surface: 387.951	Negative charged surface: 280.329	Volume: 354.5
Hydrophobic surface: 573.159	Hydrophilic surface: 95.121

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.