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MMsINC code: MMs03625647

Type: Neutral
Formula: C₂₄H₂₂O₄

SMILES:

O(Cc1cc(ccc1OC)\C=C\C(O)=O)c1ccccc1Cc1ccccc1

InChI:

InChI=1/C24H22O4/c1-27-22-13-11-19(12-14-24(25)26)16-21(22)17-28-23-10-6-5-9-20(23)15-18-7-3-2-4-8-18/h2-14,16H,15,17H2,1H3,(H,25,26)/b14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.008 kcal/mol

Physical Properties
Molecular Weight: 374.436 g/mol	logS: -5.53169	SlogP: 5.22917	Reactive groups: 0

Topological Properties
Globularity: 0.103648	Sterimol/B1: 2.49787	Sterimol/B2: 3.66008	Sterimol/B3: 4.50708
Sterimol/B4: 10.7051	Sterimol/L: 15.1996

Surface and Volume Properties
Accessible surface: 664.151	Positive charged surface: 394.778	Negative charged surface: 269.373	Volume: 373.125
Hydrophobic surface: 554.273	Hydrophilic surface: 109.878

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

MMs03625648
PUBCHEM-ZINC06230714