MMsINC Database Search


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MMsINC code: MMs03710144

Type: Neutral
Formula: C₂₃H₂₀O₄

SMILES:

O(C)c1ccc(cc1COc1ccc(cc1)-c1ccccc1)\C=C\C(O)=O

InChI:

InChI=1/C23H20O4/c1-26-22-13-7-17(8-14-23(24)25)15-20(22)16-27-21-11-9-19(10-12-21)18-5-3-2-4-6-18/h2-15H,16H2,1H3,(H,24,25)/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.76 kcal/mol

Physical Properties
Molecular Weight: 360.409 g/mol	logS: -6.15514	SlogP: 5.3054	Reactive groups: 0

Topological Properties
Globularity: 0.00263663	Sterimol/B1: 2.3772	Sterimol/B2: 2.37856	Sterimol/B3: 2.40929
Sterimol/B4: 10.3721	Sterimol/L: 20.6672

Surface and Volume Properties
Accessible surface: 664.475	Positive charged surface: 368.282	Negative charged surface: 285.623	Volume: 352.625
Hydrophobic surface: 553.181	Hydrophilic surface: 111.294

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

MMs03710145
PUBCHEM-ZINC06406433