MMsINC Database Search


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MMsINC code: MMs00870733

Type: Neutral
Formula: C₂₆H₂₂O₄

SMILES:

o1c2c(cc(OCc3ccc(cc3)C=C)cc2)c(C(OCC)=O)c1-c1ccccc1

InChI:

InChI=1/C26H22O4/c1-3-18-10-12-19(13-11-18)17-29-21-14-15-23-22(16-21)24(26(27)28-4-2)25(30-23)20-8-6-5-7-9-20/h3,5-16H,1,4,17H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.716 kcal/mol

Physical Properties
Molecular Weight: 398.458 g/mol	logS: -8.8493	SlogP: 6.7649	Reactive groups: 0

Topological Properties
Globularity: 0.0339661	Sterimol/B1: 2.49607	Sterimol/B2: 2.78591	Sterimol/B3: 4.64574
Sterimol/B4: 9.82823	Sterimol/L: 21.8433

Surface and Volume Properties
Accessible surface: 717.012	Positive charged surface: 396.615	Negative charged surface: 315.428	Volume: 394.5
Hydrophobic surface: 610.107	Hydrophilic surface: 106.905

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.