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MMsINC code: MMs00547461

Type: Neutral
Formula: C₂₂H₂₀O₄

SMILES:

O(C)c1cc(ccc1OC)C(C(O)=O)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H20O4/c1-25-19-14-13-18(15-20(19)26-2)22(21(23)24,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-15H,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.622 kcal/mol

Physical Properties
Molecular Weight: 348.398 g/mol	logS: -4.80143	SlogP: 4.1228	Reactive groups: 0

Topological Properties
Globularity: 0.259673	Sterimol/B1: 3.06475	Sterimol/B2: 3.76735	Sterimol/B3: 6.06233
Sterimol/B4: 7.61516	Sterimol/L: 13.0402

Surface and Volume Properties
Accessible surface: 581.272	Positive charged surface: 389.784	Negative charged surface: 191.487	Volume: 337.375
Hydrophobic surface: 503.806	Hydrophilic surface: 77.466

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00547462
CHEMBLOCK-ZINC04342561