MMsINC Database Search


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MMsINC code: MMs01796153

Type: Neutral
Formula: C₂₆H₂₂O₄

SMILES:

O1c2c(ccc(OCc3ccc(cc3)C=C)c2)C(=O)C(c2ccc(OC)cc2)=C1C

InChI:

InChI=1/C26H22O4/c1-4-18-5-7-19(8-6-18)16-29-22-13-14-23-24(15-22)30-17(2)25(26(23)27)20-9-11-21(28-3)12-10-20/h4-15H,1,16H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.112 kcal/mol

Physical Properties
Molecular Weight: 398.458 g/mol	logS: -7.53079	SlogP: 6.1899	Reactive groups: 1

Topological Properties
Globularity: 0.0293517	Sterimol/B1: 2.20331	Sterimol/B2: 2.82281	Sterimol/B3: 4.59007
Sterimol/B4: 6.77325	Sterimol/L: 24.7524

Surface and Volume Properties
Accessible surface: 713.018	Positive charged surface: 416.303	Negative charged surface: 296.716	Volume: 392.375
Hydrophobic surface: 625.325	Hydrophilic surface: 87.693

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.